bp-kelley

rdkit

The official sources for the RDKit library

rdkit-feedstock

A conda-smithy repository for rdkit.

descriptastorus

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

sketcher

Schrödinger 2D Sketcher

cnn-xtensor

Port of a CNN to tensor for testing purposes

NumCpp

C++ implementation of the Python Numpy library

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

UGM_2022

Materials from the 2022 UGM

chemprop

KinFragLib

Kinase-focused fragment library

mmpdb

A package to identify matched molecular pairs and use them to predict property changes.

UGM_2020

Materials from the (virtual) 2020 RDKit UGM

pose-animator

kyotocabinet-feedstock

A conda-smithy repository for kyotocabinet.

molvector

Alternate molecule representation with some interesting properties

conda-press

Press conda packages into wheels

UGM_2019

DeepFMPO

Code accompanying the paper "Deep reinforcement learning for multiparameter optimization in de novo drug design"

qgrid

An interactive grid for sorting, filtering, and editing DataFrames in Jupyter notebooks

rdkit-csharp

Build scripts for csharp release of the RDKit

conda-rdkit

Conda build recipe for the rdkit

khan

homebrew-rdkit

Homebrew formula for rdkit

homebrew-core

🍻 Default formulae for the missing package manager for macOS

rdkit-conda-issue

conda-build

Commands and tools for building conda packages

browsepy

Simple web file browser using flask

freesasa

C-library for calculating Solvent Accessible Surface Areas

struchk-testing

datacomb

An interactive tool for exploring large, tabular datasets.