LibPrep 1.1.1

Description:

LibPrep 1.1.1

# LibPrep
Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
## Dependences
- Python 3.7
- Rdkit 2019.03.4
- Schrodinger 2019 (Optional)
# Programs available
## convert_sdfs2pdb.py
Program to transform 3D SDF files with large amount of molecular compounds to several PDBs, renaming also chains, resnames, and resnums to the desired ones.
Example of usage:
python convert_sdfs2pdb.py library.sdf –out_folder library_in_pdb –chain L –resname LIG –resnum 1
For more information:
python convert_sdfs2pdb.py -h
## FragmentTools/prepare_to_frag.py
Program to prepare FragPELE instruction’s from PDB libraries.
Exaple of usage:
python FragmentTools/prepare_to_frag.py /path/to/library /path/to/complex.pdb C1 -m first-occurrence -o /out/path/instructions.conf
For more information:
python FragmentTools/prepare_to_frag.py -h