The official sources for the RDKit library
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Dec 25, 2024 - HTML
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cheminformatics
Here are 652 public repositories matching this topic...
Pytorch Repo for DeepGCNs (ICCV'2019 Oral, TPAMI'2021), DeeperGCN (arXiv'2020) and GNN1000(ICML'2021): https://www.deepgcns.org
data-mining bioinformatics computer-vision deep-learning cheminformatics social-network pytorch 3d-point-clouds graph-convolutional-networks science-research geometric-deep-learning graph-neural-networks deep-gcns
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Jul 31, 2022 - Python
Open Babel is a chemical toolbox designed to speak the many languages of chemical data.
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Dec 21, 2024 - C++
Robust, flexible and resource-efficient pipelines using Go and the commandline
go golang workflow bioinformatics pipeline cheminformatics workflow-engine bioinformatics-pipeline dataflow fbp scientific-workflows scipipe
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Aug 14, 2024 - Go
Therapeutics Commons (TDC-2): Multimodal Foundation for Therapeutic Science
machine-learning bioinformatics medicine deep-learning chemistry cheminformatics biology artificial-intelligence benchmarks drug-discovery datasets precision-medicine biotech biomedicine therapeutics
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Dec 19, 2024 - Jupyter Notebook
Python package for graph neural networks in chemistry and biology
bioinformatics deep-learning cheminformatics molecule drug-discovery geometric-deep-learning graph-neural-networks dgl
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Nov 1, 2023 - Python
A curated list of Cheminformatics libraries and software.
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Mar 15, 2024
Thermodynamics and Phase Equilibrium component of Chemical Engineering Design Library (ChEDL)
chemistry cheminformatics physics molecule thermodynamics chemical-engineering mechanical-engineering viscosity density heat-capacity thermal-conductivity surface-tension combustion environmental-engineering solubility vapor-pressure equation-of-state process-simulation
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Dec 20, 2024 - Python
A deep learning framework for molecular docking
cheminformatics computational-chemistry drug-discovery convolutional-neural-networks molecular-modeling
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Nov 22, 2024 - C++
A tool for retrosynthetic planning
cheminformatics neural-networks monte-carlo-tree-search chemical-reactions astrazeneca reaction-informatics
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Dec 5, 2024 - Python
The Chemistry Development Kit
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Dec 17, 2024 - Java
Molecular Processing Made Easy.
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Jun 10, 2024 - Python
Python wrapper for the PubChem PUG REST API.
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Apr 12, 2024 - Python
AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.
reinforcement-learning ai deep-learning chemistry cheminformatics ml neural-networks drug-discovery transfer-learning drug-design denovo-design molecule-generation astrazeneca generative-ai
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Dec 7, 2024 - Python
Official Python client for accessing ChEMBL API
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Feb 26, 2024 - Python
Interaction Fingerprints for protein-ligand complexes and more
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Dec 23, 2024 - Python
Curses based ASCII molecule viewer for terminals.
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May 24, 2023 - Python
Deep Reinforcement Learning for de-novo Drug Design
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Dec 8, 2021 - Jupyter Notebook
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Oct 19, 2023 - Python
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