Added comments to config

MolecularAI · Sep 5, 2023 · 786de58 · 786de58
1 parent cba8082
commit 786de58
Showing 1 changed file with 6 additions and 0 deletions.
diff --git a/docs/docking-example-config.toml b/docs/docking-example-config.toml
@@ -1,9 +1,15 @@
 
 [autodockgpu]
+# Because we require the meeko package, we point to a python version in an environment with it installed
 python = "/projects/mai/users/${USER}_thomas/opt/miniconda3/envs/maize-dev/bin/python"
+
+# These are LMOD modules, as commonly found on clusters
 modules = ["CUDA", "GCC"]
+
+# This is the location of the AutoDock executable
 commands.autodock_gpu = "/projects/mai/users/${USER}_thomas/src/AutoDock-GPU/bin/autodock_gpu_64wi" 
 
 [gypsum]
+# We specify the location of the Gypsum-DL script and the interpreter to use
 scripts.gypsum.interpreter = "/projects/mai/users/${USER}_thomas/opt/miniconda3/envs/gypsum/bin/python"
 scripts.gypsum.location = "/projects/mai/users/${USER}_thomas/src/gypsum_dl/run_gypsum_dl.py"