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casp-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

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.

chainer-chemistry

Chainer Chemistry: A Library for Deep Learning in Biology and Chemistry

chain_joiner

Package to fix chain breaks in PDB files

chemge

Population-based De Novo Molecule Generation, Using Grammatical Evolution

chemical-roles

Curation of mechanistic relations from roles in ChEBI and MeSH

chemper

Repository for Chemical Perception Sampling Tools

chemts

Molecule Design using Monte Carlo Tree Search with Neural Rollout

chem_streamlit

cmiles

Generate canonical molecule identifiers for quantum chemistry database

coddiwomple

Sequential Monte Carlo (SMC) for molecular mechanics

common-dockerfiles

Docker images used for the Amber project

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

cyp450-affinity

Experimental affinity data regarding Cytochrome P450 BM3 model system is organized under this repository.

deap

Distributed Evolutionary Algorithms in Python

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepexplain

A unified framework of perturbation and gradient-based attribution methods for Deep Neural Networks interpretability. DeepExplain also includes support for Shapley Values sampling. (ICLR 2018)

deeppcsite

A protein functional site predictor using point-cloud networks.

deeprl

Modularized Implementation of Deep RL Algorithms in PyTorch

deeptrajectory

A deep learning method that identifies improved protein conformational states in trajectory data from refinement simulations

depict

SMILES Depiction Generator

dligand2

dotfiles

:wrench: .files, including ~/.macos — sensible hacker defaults for macOS

drkg

A knowledge graph and a set of tools for drug repurposing

drylab-protocols

A set of standard tools for setting proteins and small molecules for molecular simulations.

electrostatics.github.io

APBS & PDB2PQR - software for biomolecular electrostatics and solvation

ensembler

Automated omics-scale protein modeling and simulation setup.

ensembler2

eslint-config-standard

ESLint Config for JavaScript Standard Style

eslint-config-standard-react

ESLint Shareable Config for React/JSX support in JavaScript Standard Style