convert molecules to their ECFP4 fingerprint using rdkit
BSD-3-CLAUSE License
convert molecules to their ECFP4 bitstring
EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor
The python 3 version of mol2chemfig package. 🛠️pip install mol2chemfigPy3
Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
A Python library designed to swiftly and effortlessly obtain the UNIFAC groups from molecules by ...
Learning Protein-Ligand Affinity with Atomic Environment Vectors
The python library for the OLCAO package
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
3D molecular fingerprints
Automatically exported from code.google.com/p/chem-fingerprints
3D diverse conformers generation using rdkit