UCSF Strain Filtering

This is the 1st version of UCSF strain filtering. Please copy the code to your current directory.

$ cp -r /mnt/nfs/home/sgu/code/ucsf .

To run the code, you need RDKit. You can follow the instruction to install RDKit: https://www.rdkit.org/docs/Install.html On our cluster, you only need to type:

$ conda create -c rdkit -n my-rdkit-env rdkit
$ conda activate my-rdkit-env

Please use python3 to run the code. Currently, the code can handle db2/db2.gz and mol2. For example:

$ python3 Torsion_Strain.py test1.db2.gz
$ python3 Torsion_Strain.py test2.mol2

The output is a csv file, containing the strain energy and detailed information for each compound in mol2 or each conformation in db2.