diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index a07ede4..13e9f51 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -8,3 +8,32 @@ repos: - id: ruff # Run the formatter. - id: ruff-format + + - repo: https://github.com/johannsdg/pre-commit-license-headers + rev: v0.1.0 + hooks: + - id: check-license-headers + args: + - "--template" + - | + Copyright (c) [YEARS] Chai Discovery, Inc. + This source code is licensed under the Chai Discovery Community License + Agreement (LICENSE.md) found in the root directory of this source tree. + # - "--owner=The Pre-Commit License Headers Authors" + include: .*py + exclude: | + (?x)^( + examples/.*| + .pre-commit-config.yaml| + .pre-commit-hooks.yaml| + .github/workflows/.*yml| + .github/dependabot.yml| + .github/pull_request_template.md| + Dockerfile.chailab| + LICENSE.md| + README.md| + requirements.in| + ruff.toml| + chai_lab/data/residue_constants.py| + pyproject.toml + )$ diff --git a/chai_lab/__init__.py b/chai_lab/__init__.py index f102a9c..36dbbb3 100644 --- a/chai_lab/__init__.py +++ b/chai_lab/__init__.py @@ -1 +1,5 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + __version__ = "0.0.1" diff --git a/chai_lab/chai1.py b/chai_lab/chai1.py index a003b22..72741df 100644 --- a/chai_lab/chai1.py +++ b/chai_lab/chai1.py @@ -1,4 +1,8 @@ -# %% +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + + import math from collections import Counter from dataclasses import dataclass diff --git a/chai_lab/data/__init__.py b/chai_lab/data/__init__.py index e69de29..37c7887 100644 --- a/chai_lab/data/__init__.py +++ b/chai_lab/data/__init__.py @@ -0,0 +1,3 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. diff --git a/chai_lab/data/collate/__init__.py b/chai_lab/data/collate/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/collate/__init__.py +++ b/chai_lab/data/collate/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/collate/collate.py b/chai_lab/data/collate/collate.py index 30e5f53..05e33c7 100644 --- a/chai_lab/data/collate/collate.py +++ b/chai_lab/data/collate/collate.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import dataclasses import logging from typing import Any diff --git a/chai_lab/data/collate/utils.py b/chai_lab/data/collate/utils.py index 0cb7431..ffd04ab 100644 --- a/chai_lab/data/collate/utils.py +++ b/chai_lab/data/collate/utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass from chai_lab.data.dataset.structure.all_atom_structure_context import ( diff --git a/chai_lab/data/dataset/__init__.py b/chai_lab/data/dataset/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/dataset/__init__.py +++ b/chai_lab/data/dataset/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/dataset/all_atom_feature_context.py b/chai_lab/data/dataset/all_atom_feature_context.py index 6523f9a..3ce6770 100644 --- a/chai_lab/data/dataset/all_atom_feature_context.py +++ b/chai_lab/data/dataset/all_atom_feature_context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import dataclass from typing import Any, Final diff --git a/chai_lab/data/dataset/constraints/__init__.py b/chai_lab/data/dataset/constraints/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/dataset/constraints/__init__.py +++ b/chai_lab/data/dataset/constraints/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/dataset/constraints/constraint_context.py b/chai_lab/data/dataset/constraints/constraint_context.py index 37c4cbc..12c9d24 100644 --- a/chai_lab/data/dataset/constraints/constraint_context.py +++ b/chai_lab/data/dataset/constraints/constraint_context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import asdict, dataclass from typing import Any diff --git a/chai_lab/data/dataset/embeddings/__init__.py b/chai_lab/data/dataset/embeddings/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/dataset/embeddings/__init__.py +++ b/chai_lab/data/dataset/embeddings/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/dataset/embeddings/embedding_context.py b/chai_lab/data/dataset/embeddings/embedding_context.py index 4c09ff7..ba8e18d 100644 --- a/chai_lab/data/dataset/embeddings/embedding_context.py +++ b/chai_lab/data/dataset/embeddings/embedding_context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import asdict, dataclass import torch diff --git a/chai_lab/data/dataset/embeddings/esm.py b/chai_lab/data/dataset/embeddings/esm.py index 5c565ed..1f419f1 100644 --- a/chai_lab/data/dataset/embeddings/esm.py +++ b/chai_lab/data/dataset/embeddings/esm.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import os from contextlib import contextmanager diff --git a/chai_lab/data/dataset/inference_dataset.py b/chai_lab/data/dataset/inference_dataset.py index 01554cf..52d6f76 100644 --- a/chai_lab/data/dataset/inference_dataset.py +++ b/chai_lab/data/dataset/inference_dataset.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging import string from dataclasses import dataclass diff --git a/chai_lab/data/dataset/msas/__init__.py b/chai_lab/data/dataset/msas/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/dataset/msas/__init__.py +++ b/chai_lab/data/dataset/msas/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/dataset/msas/msa_context.py b/chai_lab/data/dataset/msas/msa_context.py index ca4dfd2..db85ad8 100644 --- a/chai_lab/data/dataset/msas/msa_context.py +++ b/chai_lab/data/dataset/msas/msa_context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import torch diff --git a/chai_lab/data/dataset/structure/all_atom_residue_tokenizer.py b/chai_lab/data/dataset/structure/all_atom_residue_tokenizer.py index 320352f..cfe5eec 100644 --- a/chai_lab/data/dataset/structure/all_atom_residue_tokenizer.py +++ b/chai_lab/data/dataset/structure/all_atom_residue_tokenizer.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import dataclass from itertools import chain diff --git a/chai_lab/data/dataset/structure/all_atom_structure_context.py b/chai_lab/data/dataset/structure/all_atom_structure_context.py index 4459479..60077ea 100644 --- a/chai_lab/data/dataset/structure/all_atom_structure_context.py +++ b/chai_lab/data/dataset/structure/all_atom_structure_context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import asdict, dataclass from functools import cached_property, partial diff --git a/chai_lab/data/dataset/structure/chain.py b/chai_lab/data/dataset/structure/chain.py index 91908ef..2afa7f1 100644 --- a/chai_lab/data/dataset/structure/chain.py +++ b/chai_lab/data/dataset/structure/chain.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass from chai_lab.data.dataset.structure.all_atom_structure_context import ( diff --git a/chai_lab/data/dataset/structure/utils.py b/chai_lab/data/dataset/structure/utils.py index a14b3bc..04e96e9 100644 --- a/chai_lab/data/dataset/structure/utils.py +++ b/chai_lab/data/dataset/structure/utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from functools import lru_cache import torch diff --git a/chai_lab/data/dataset/templates/context.py b/chai_lab/data/dataset/templates/context.py index f0ccefc..3595792 100644 --- a/chai_lab/data/dataset/templates/context.py +++ b/chai_lab/data/dataset/templates/context.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import asdict, dataclass diff --git a/chai_lab/data/features/__init__.py b/chai_lab/data/features/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/features/__init__.py +++ b/chai_lab/data/features/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/features/feature_factory.py b/chai_lab/data/features/feature_factory.py index a7baa41..709185e 100644 --- a/chai_lab/data/features/feature_factory.py +++ b/chai_lab/data/features/feature_factory.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """Helper methods for generating model input features""" import logging diff --git a/chai_lab/data/features/feature_type.py b/chai_lab/data/features/feature_type.py index 49eb42e..b43e548 100644 --- a/chai_lab/data/features/feature_type.py +++ b/chai_lab/data/features/feature_type.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from enum import Enum diff --git a/chai_lab/data/features/feature_utils.py b/chai_lab/data/features/feature_utils.py index ef25512..89edd80 100644 --- a/chai_lab/data/features/feature_utils.py +++ b/chai_lab/data/features/feature_utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """Utility classes and functions for feature representations""" from chai_lab.utils.typing import typecheck diff --git a/chai_lab/data/features/generators/__init__.py b/chai_lab/data/features/generators/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/features/generators/__init__.py +++ b/chai_lab/data/features/generators/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/features/generators/atom_element.py b/chai_lab/data/features/generators/atom_element.py index 37be5cd..9447d2b 100644 --- a/chai_lab/data/features/generators/atom_element.py +++ b/chai_lab/data/features/generators/atom_element.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from torch import Tensor diff --git a/chai_lab/data/features/generators/atom_name.py b/chai_lab/data/features/generators/atom_name.py index 2c0b742..e2c5c98 100644 --- a/chai_lab/data/features/generators/atom_name.py +++ b/chai_lab/data/features/generators/atom_name.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from torch import Tensor from chai_lab.data.features.feature_type import FeatureType diff --git a/chai_lab/data/features/generators/base.py b/chai_lab/data/features/generators/base.py index f268937..29f388b 100644 --- a/chai_lab/data/features/generators/base.py +++ b/chai_lab/data/features/generators/base.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """Feature Generator ABC and Default implementation""" from abc import ABC diff --git a/chai_lab/data/features/generators/blocked_atom_pair_distances.py b/chai_lab/data/features/generators/blocked_atom_pair_distances.py index 95a9f49..021a12f 100644 --- a/chai_lab/data/features/generators/blocked_atom_pair_distances.py +++ b/chai_lab/data/features/generators/blocked_atom_pair_distances.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import Any, Literal import torch diff --git a/chai_lab/data/features/generators/docking.py b/chai_lab/data/features/generators/docking.py index 6bcc726..8e19842 100644 --- a/chai_lab/data/features/generators/docking.py +++ b/chai_lab/data/features/generators/docking.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging import random from dataclasses import dataclass diff --git a/chai_lab/data/features/generators/esm_generator.py b/chai_lab/data/features/generators/esm_generator.py index 671d482..ba00d67 100644 --- a/chai_lab/data/features/generators/esm_generator.py +++ b/chai_lab/data/features/generators/esm_generator.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from torch import Tensor from chai_lab.data.features.feature_type import FeatureType diff --git a/chai_lab/data/features/generators/identity.py b/chai_lab/data/features/generators/identity.py index f4d1107..dd5b3c7 100644 --- a/chai_lab/data/features/generators/identity.py +++ b/chai_lab/data/features/generators/identity.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/data/features/generators/is_cropped_chain.py b/chai_lab/data/features/generators/is_cropped_chain.py index 9bc3a64..2c9b7ec 100644 --- a/chai_lab/data/features/generators/is_cropped_chain.py +++ b/chai_lab/data/features/generators/is_cropped_chain.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from torch import Tensor diff --git a/chai_lab/data/features/generators/missing_chain_contact.py b/chai_lab/data/features/generators/missing_chain_contact.py index 9171269..5a44bf9 100644 --- a/chai_lab/data/features/generators/missing_chain_contact.py +++ b/chai_lab/data/features/generators/missing_chain_contact.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from torch import Tensor diff --git a/chai_lab/data/features/generators/msa.py b/chai_lab/data/features/generators/msa.py index c06e467..4f0e2d8 100644 --- a/chai_lab/data/features/generators/msa.py +++ b/chai_lab/data/features/generators/msa.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import Any import torch diff --git a/chai_lab/data/features/generators/ref_pos.py b/chai_lab/data/features/generators/ref_pos.py index f210e31..6e3d2b1 100644 --- a/chai_lab/data/features/generators/ref_pos.py +++ b/chai_lab/data/features/generators/ref_pos.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from chai_lab.data.features.feature_type import FeatureType diff --git a/chai_lab/data/features/generators/relative_chain.py b/chai_lab/data/features/generators/relative_chain.py index 47ef231..eace083 100644 --- a/chai_lab/data/features/generators/relative_chain.py +++ b/chai_lab/data/features/generators/relative_chain.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/data/features/generators/relative_entity.py b/chai_lab/data/features/generators/relative_entity.py index 8cd3605..ed434ed 100644 --- a/chai_lab/data/features/generators/relative_entity.py +++ b/chai_lab/data/features/generators/relative_entity.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/data/features/generators/relative_sep.py b/chai_lab/data/features/generators/relative_sep.py index 2d39f24..f8e74b7 100644 --- a/chai_lab/data/features/generators/relative_sep.py +++ b/chai_lab/data/features/generators/relative_sep.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/data/features/generators/relative_token.py b/chai_lab/data/features/generators/relative_token.py index d7a2237..38c5223 100644 --- a/chai_lab/data/features/generators/relative_token.py +++ b/chai_lab/data/features/generators/relative_token.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/data/features/generators/residue_type.py b/chai_lab/data/features/generators/residue_type.py index 704da00..0c357ec 100644 --- a/chai_lab/data/features/generators/residue_type.py +++ b/chai_lab/data/features/generators/residue_type.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import numpy as np import torch from torch import Tensor diff --git a/chai_lab/data/features/generators/structure_metadata.py b/chai_lab/data/features/generators/structure_metadata.py index 8e071c9..e269746 100644 --- a/chai_lab/data/features/generators/structure_metadata.py +++ b/chai_lab/data/features/generators/structure_metadata.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import repeat from torch import Tensor diff --git a/chai_lab/data/features/generators/templates.py b/chai_lab/data/features/generators/templates.py index 8e638af..d81e915 100644 --- a/chai_lab/data/features/generators/templates.py +++ b/chai_lab/data/features/generators/templates.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """ Feature generators for templates. This includes the following: - Template mask (includes both the psuedo beta mask and backbone frame mask) diff --git a/chai_lab/data/features/generators/token_dist_restraint.py b/chai_lab/data/features/generators/token_dist_restraint.py index a3a09b3..e0664dd 100644 --- a/chai_lab/data/features/generators/token_dist_restraint.py +++ b/chai_lab/data/features/generators/token_dist_restraint.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import dataclass diff --git a/chai_lab/data/features/generators/token_pair_distance.py b/chai_lab/data/features/generators/token_pair_distance.py index c016ec4..fa9f87e 100644 --- a/chai_lab/data/features/generators/token_pair_distance.py +++ b/chai_lab/data/features/generators/token_pair_distance.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import Any import torch diff --git a/chai_lab/data/features/generators/token_pair_pocket_restraint.py b/chai_lab/data/features/generators/token_pair_pocket_restraint.py index 41bb0d6..d765bfa 100644 --- a/chai_lab/data/features/generators/token_pair_pocket_restraint.py +++ b/chai_lab/data/features/generators/token_pair_pocket_restraint.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import dataclass diff --git a/chai_lab/data/features/token_utils.py b/chai_lab/data/features/token_utils.py index 1a833ed..4b5ab64 100644 --- a/chai_lab/data/features/token_utils.py +++ b/chai_lab/data/features/token_utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import repeat from torch import Tensor diff --git a/chai_lab/data/io/__init__.py b/chai_lab/data/io/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/io/__init__.py +++ b/chai_lab/data/io/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/io/cif_utils.py b/chai_lab/data/io/cif_utils.py index c009a2e..d6d4589 100644 --- a/chai_lab/data/io/cif_utils.py +++ b/chai_lab/data/io/cif_utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from pathlib import Path diff --git a/chai_lab/data/io/pdb_utils.py b/chai_lab/data/io/pdb_utils.py index 8ce3c5d..17090c3 100644 --- a/chai_lab/data/io/pdb_utils.py +++ b/chai_lab/data/io/pdb_utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging import string from collections import defaultdict diff --git a/chai_lab/data/parsing/__init__.py b/chai_lab/data/parsing/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/parsing/__init__.py +++ b/chai_lab/data/parsing/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/parsing/fasta.py b/chai_lab/data/parsing/fasta.py index 6e5867a..96c1908 100644 --- a/chai_lab/data/parsing/fasta.py +++ b/chai_lab/data/parsing/fasta.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from pathlib import Path diff --git a/chai_lab/data/parsing/input_validation.py b/chai_lab/data/parsing/input_validation.py index 7198abe..a9bf75e 100644 --- a/chai_lab/data/parsing/input_validation.py +++ b/chai_lab/data/parsing/input_validation.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """ Simple heuristics that can help with identification of EntityType """ diff --git a/chai_lab/data/parsing/msas/__init__.py b/chai_lab/data/parsing/msas/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/parsing/msas/__init__.py +++ b/chai_lab/data/parsing/msas/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/parsing/msas/data_source.py b/chai_lab/data/parsing/msas/data_source.py index 831a385..1c8d32c 100644 --- a/chai_lab/data/parsing/msas/data_source.py +++ b/chai_lab/data/parsing/msas/data_source.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from enum import Enum diff --git a/chai_lab/data/parsing/msas/species.py b/chai_lab/data/parsing/msas/species.py index ac684f3..2fe9192 100644 --- a/chai_lab/data/parsing/msas/species.py +++ b/chai_lab/data/parsing/msas/species.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging logger = logging.getLogger(__name__) diff --git a/chai_lab/data/parsing/structure/__init__.py b/chai_lab/data/parsing/structure/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/data/parsing/structure/__init__.py +++ b/chai_lab/data/parsing/structure/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/data/parsing/structure/all_atom_entity_data.py b/chai_lab/data/parsing/structure/all_atom_entity_data.py index a28871a..41cdd56 100644 --- a/chai_lab/data/parsing/structure/all_atom_entity_data.py +++ b/chai_lab/data/parsing/structure/all_atom_entity_data.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from dataclasses import dataclass from datetime import datetime diff --git a/chai_lab/data/parsing/structure/entity_type.py b/chai_lab/data/parsing/structure/entity_type.py index ec5249b..42a8741 100644 --- a/chai_lab/data/parsing/structure/entity_type.py +++ b/chai_lab/data/parsing/structure/entity_type.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from enum import Enum diff --git a/chai_lab/data/parsing/structure/residue.py b/chai_lab/data/parsing/structure/residue.py index 6174c75..ea8dbbc 100644 --- a/chai_lab/data/parsing/structure/residue.py +++ b/chai_lab/data/parsing/structure/residue.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import gemmi diff --git a/chai_lab/data/parsing/structure/sequence.py b/chai_lab/data/parsing/structure/sequence.py index dbea3fd..091ba68 100644 --- a/chai_lab/data/parsing/structure/sequence.py +++ b/chai_lab/data/parsing/structure/sequence.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging import gemmi diff --git a/chai_lab/data/sources/rdkit.py b/chai_lab/data/sources/rdkit.py index be6df3a..39f0840 100644 --- a/chai_lab/data/sources/rdkit.py +++ b/chai_lab/data/sources/rdkit.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import logging from pathlib import Path diff --git a/chai_lab/model/__init__.py b/chai_lab/model/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/model/__init__.py +++ b/chai_lab/model/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/model/diffusion_schedules.py b/chai_lab/model/diffusion_schedules.py index 4149115..80f0c21 100644 --- a/chai_lab/model/diffusion_schedules.py +++ b/chai_lab/model/diffusion_schedules.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import torch diff --git a/chai_lab/model/utils.py b/chai_lab/model/utils.py index 42a74d9..bd0d623 100644 --- a/chai_lab/model/utils.py +++ b/chai_lab/model/utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import Any import torch diff --git a/chai_lab/ranking/__init__.py b/chai_lab/ranking/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/ranking/__init__.py +++ b/chai_lab/ranking/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/ranking/clashes.py b/chai_lab/ranking/clashes.py index 2fb9982..d9b1b58 100644 --- a/chai_lab/ranking/clashes.py +++ b/chai_lab/ranking/clashes.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import torch diff --git a/chai_lab/ranking/frames.py b/chai_lab/ranking/frames.py index 0387dcd..8baf991 100644 --- a/chai_lab/ranking/frames.py +++ b/chai_lab/ranking/frames.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange, repeat from torch import Tensor diff --git a/chai_lab/ranking/plddt.py b/chai_lab/ranking/plddt.py index 93108d4..101b756 100644 --- a/chai_lab/ranking/plddt.py +++ b/chai_lab/ranking/plddt.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass from einops import repeat diff --git a/chai_lab/ranking/ptm.py b/chai_lab/ranking/ptm.py index 25fbcc7..5bcf009 100644 --- a/chai_lab/ranking/ptm.py +++ b/chai_lab/ranking/ptm.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import torch diff --git a/chai_lab/ranking/rank.py b/chai_lab/ranking/rank.py index 4d0e21a..50906ed 100644 --- a/chai_lab/ranking/rank.py +++ b/chai_lab/ranking/rank.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from dataclasses import dataclass import numpy as np diff --git a/chai_lab/ranking/utils.py b/chai_lab/ranking/utils.py index 987ab22..38efd7c 100644 --- a/chai_lab/ranking/utils.py +++ b/chai_lab/ranking/utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import torch from einops import rearrange from torch import Tensor diff --git a/chai_lab/utils/__init__.py b/chai_lab/utils/__init__.py index e69de29..f58462b 100644 --- a/chai_lab/utils/__init__.py +++ b/chai_lab/utils/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/chai_lab/utils/defaults.py b/chai_lab/utils/defaults.py index 7731046..c0efa29 100644 --- a/chai_lab/utils/defaults.py +++ b/chai_lab/utils/defaults.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import TypeVar T = TypeVar("T") diff --git a/chai_lab/utils/dict.py b/chai_lab/utils/dict.py index 2ae3d89..47a48be 100644 --- a/chai_lab/utils/dict.py +++ b/chai_lab/utils/dict.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from typing import TypeVar K = TypeVar("K") diff --git a/chai_lab/utils/paths.py b/chai_lab/utils/paths.py index 66923c2..a2d9645 100644 --- a/chai_lab/utils/paths.py +++ b/chai_lab/utils/paths.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import dataclasses import os from pathlib import Path diff --git a/chai_lab/utils/pickle.py b/chai_lab/utils/pickle.py index 9cda4b3..5888f7e 100644 --- a/chai_lab/utils/pickle.py +++ b/chai_lab/utils/pickle.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import antipickle import torch diff --git a/chai_lab/utils/plot.py b/chai_lab/utils/plot.py index 290e68a..28376a8 100644 --- a/chai_lab/utils/plot.py +++ b/chai_lab/utils/plot.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """""" import logging diff --git a/chai_lab/utils/tensor_utils.py b/chai_lab/utils/tensor_utils.py index 9fbc0ba..3b9f0a4 100644 --- a/chai_lab/utils/tensor_utils.py +++ b/chai_lab/utils/tensor_utils.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import typing from functools import lru_cache from typing import TypeVar diff --git a/chai_lab/utils/timeout.py b/chai_lab/utils/timeout.py index db069ee..7c4e5df 100644 --- a/chai_lab/utils/timeout.py +++ b/chai_lab/utils/timeout.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """ Timeout utility for a function, creates a new process diff --git a/chai_lab/utils/typing.py b/chai_lab/utils/typing.py index 91c4d16..35da54c 100644 --- a/chai_lab/utils/typing.py +++ b/chai_lab/utils/typing.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + import typing from beartype import beartype diff --git a/tests/__init__.py b/tests/__init__.py index e69de29..f58462b 100644 --- a/tests/__init__.py +++ b/tests/__init__.py @@ -0,0 +1,4 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + diff --git a/tests/example_inputs.py b/tests/example_inputs.py index 19b4451..3502331 100644 --- a/tests/example_inputs.py +++ b/tests/example_inputs.py @@ -1,3 +1,8 @@ +# Copyright (c) 2024 Chai Discovery, Inc. + +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + example_ligands = [ "C", "O", diff --git a/tests/test_inference_dataset.py b/tests/test_inference_dataset.py index d803cde..9f5351c 100644 --- a/tests/test_inference_dataset.py +++ b/tests/test_inference_dataset.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + """ Tests for inference dataset. """ diff --git a/tests/test_parsing.py b/tests/test_parsing.py index 4e14131..0777cd4 100644 --- a/tests/test_parsing.py +++ b/tests/test_parsing.py @@ -1,3 +1,7 @@ +# Copyright (c) 2024 Chai Discovery, Inc. +# This source code is licensed under the Chai Discovery Community License +# Agreement (LICENSE.md) found in the root directory of this source tree. + from chai_lab.data.parsing.input_validation import ( constituents_of_modified_fasta, identify_potential_entity_types,