Metadata-Version: 1.2
Name: LibPrep
Version: 1.1.1
Summary: Python package to analyse and prepare libraries of chemical compounds for molecular simulations.
Home-page: https://github.com/carlesperez94/lib_prep
Author: Carles Perez Lopez
Author-email: carlesperez94@gmail.com
License: UNKNOWN
Project-URL: Documentation, https://carlesperez94.github.io/lib_prep/
Project-URL: Source, https://carlesperez94.github.io/lib_prep/
Project-URL: Tracker, https://github.com/carlesperez94/lib_prep/issues
Description: # 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
        
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Intended Audience :: Science/Research
