iwatobipen

chemo_info

rdk_confgen

CATS2D

rdkit_cats2d

align-it-ob3

shape-it-ob3

pychembldb

chembldb for python

chemobinder

ESP_DNN

A Graph-Convolutional Deep Neural Network for predicting electrostatic potential surfaces

medchem_moves

nonconformist

Python implementation of the conformal prediction framework.

pzc_pychembldb

RDKit-Cats2D

Modification of the code of Rajarshi Guha (which uses OECHem) to use RDKIT.

scaffold-constrained-generation

Bioinformatics-analysis-of-E3-ubiquitin-ligase-family

chemo_skorch

cmapPy

Assorted tools for interacting with .gct, .gctx files and other Connectivity Map (Broad Institute) data/tools

fragmenter

Fragment molecules for quantum mechanics torsion scans

lillymcrules

molecule-slide-generator

Generate images of molecules and their properties for use in presentations and reports

qchem

reinvent-1

Updated code for molecule generator REINVENT

shape-it

Updated version of Silicos-it's shape-based alignment tool

substrate-scope-plot

entry-cli

Command line app for predicting bacterial accumulation

map4

The MinHashed Atom Pair fingerprint of radius 2

psikit

psi4+RDKit

PythonDataScienceHandbook

Python Data Science Handbook: full text in Jupyter Notebooks

rxno

Name Reaction Ontology

surechembl-data-client

A collection of scripts for retrieving, storing, and querying SureChEMBL data.

whales_descriptors

python code for calculating the WHALES (Weighted Holistic Atom Localization and Entity Shape) molecular descriptors