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bluedesc

BlueDesc Molecular Descriptor Calculator

bluedesc_pywrapper

Python wrapper for BlueDesc descriptors

cddd

Implementation of the Paper "Learning Continuous and Data-Driven Molecular Descriptors by Translating Equivalent Chemical Representations" by Robin Winter, Floriane Montanari, Frank Noe and Djork-Arne Clevert.

cdk_pywrapper

Python wrapper for CDK molecular descriptors and fingerprints

chemopy

Cloned from the chemopy google project

cocktail-shaker

descriptastorus

Descriptor computation(chemistry) and (optional) storage for machine learning

dimorphite_dl

Modified version of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/

enumerate_smiles

Enumerate hetereocycles, stereoisomers, tautomers and SMILES

foldhsphere

Code to reproduce the results of the paper "FoldHsphere: Deep Hyperspherical Embeddings for Protein Fold Recognition"

gbmt-splits

A tool to create well-balanced data splits for multi-task learning

isim

Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparisons of molecules represented by binary fingerprints or real number descriptors.

jcompoundmapper_pywrapper

Python wrapper for jCompoundMapper molecular fingerprints

kincore

Library for the classification and nomenclature of active and inactive protein kinase structures

kincore2

Library for the classification and nomenclature of active and inactive protein kinase structures

map4

The MinHashed Atom Pair fingerprint of radius 2

mdtraj

An open library for the analysis of molecular dynamics trajectories

ml2json

mlchemad

Applicability domains for cheminformatics models

mold2_pywrapper

Python wrapper for Mold2 descriptors

molspotter

Identifying silly molecules

mordred

a molecular descriptor calculator

oddt

Open Drug Discovery Toolkit

padel_pywrapper

Python wrapper for the PaDEL descriptors

papyrus-modelling

Machine learning modelling results of the Papyrus dataset (Leiden)

papyrus-scripts

papyrus_structure_pipeline

Papyrus dataset structure pipeline

pdbget

pepsift

A cheminformatics package to identify amino acid polymers

prodec