mol2ecfp4

convert molecules to their ECFP4 fingerprint using rdkit

BSD-3-CLAUSE License

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Ecosystems: Python

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EleKit2 computes the electrostatic complementarity between a docked ligand and its protein receptor

Learning Protein-Ligand Affinity with Atomic Environment Vectors

3D molecular fingerprints

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

Automatically exported from code.google.com/p/chem-fingerprints

The python 3 version of mol2chemfig package. 🛠️pip install mol2chemfigPy3

The python library for the OLCAO package

3D diverse conformers generation using rdkit

A Python library designed to swiftly and effortlessly obtain the UNIFAC groups from molecules by ...