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browsepy

Simple web file browser using flask

chemprop

cnn-xtensor

Port of a CNN to tensor for testing purposes

conda-build

Commands and tools for building conda packages

conda-press

Press conda packages into wheels

conda-rdkit

Conda build recipe for the rdkit

datacomb

An interactive tool for exploring large, tabular datasets.

deepfmpo

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

descriptastorus

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

freesasa

C-library for calculating Solvent Accessible Surface Areas

homebrew-core

🍻 Default formulae for the missing package manager for macOS

homebrew-rdkit

Homebrew formula for rdkit

kernel_gateway

Jupyter Kernel Gateway

khan

kinfraglib

Kinase-focused fragment library

kyotocabinet-feedstock

A conda-smithy repository for kyotocabinet.

mmpdb

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

molvector

Alternate molecule representation with some interesting properties

numcpp

C++ implementation of the Python Numpy library

pose-animator

qgrid

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

rd_filters

A script to run structural alerts using the RDKit and ChEMBL

rdkit

The official sources for the RDKit library

rdkit-conda-issue

rdkit-csharp

Build scripts for csharp release of the RDKit

shoco

shoco is a compressor for small text strings

sketcher

Schrödinger 2D Sketcher

somoclu

Massively parallel self-organizing maps: accelerate training on multicore CPUs, GPUs, and clusters

struchk-testing

tmpnb

Creates temporary Jupyter Notebook servers using Docker containers.