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alchemical-analysis

An open tool implementing some recommended practices for analyzing alchemical free energy calculations

alchemical-analysis-feedstock

A conda-smithy repository for alchemical-analysis.

alchemical-best-practices

Best practice document for alchemical free energy calculations going to livecoms journal

alchemlyb

the simple alchemistry library

algdock

Molecular docking with Alchemical Interaction Grids

apbs-pdb2pqr

Fork of PDB2PQR including HTMD & py36 fixups (use htmd-fixups branch)

awesome-materials-informatics

Curated list of known efforts in materials informatics

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

awesome-python-chemistry

A curated list of Python packages related to chemistry

bfee2

binding free energy estimator 2

biogpt

bioprotocol-paper-2020-sm

Supplementary material for 'Bioprotocol paper'

biskit

A Python platform for Structural Bioinformatics

boltzmann_average_4d_2d

bridge-docker

Biomolecular Reaction & Interaction Dynamics Environment (BRIDGE) docker

bridge-interaction-paper-2020-sm

Supplementary material for 'BRIDGE an open platform for reproducible high throughput free energy simulations'

caffo-coursera

A repository of my Coursera latex code and notes

capriqorn

Capriqorn: CAlculation of P(R) and I(Q) Of macRomolecules in solutioN

cheminformatics_htmd_paper

cheminformatics_notebooks

Jupyter notebooks showing some cheminformatics applications

chemprop

Message Passing Neural Networks for Molecule Property Prediction

coding-interview-university

A complete computer science study plan to become a software engineer.

contact_map

Contact map analysis for biomolecules; based on MDTraj

cookiecutter-cms

Python-centric Cookiecutter for Molecular Computational Chemistry Packages

covid-19

Novel Coronavirus (COVID-19) Cases, provided by JHU CSSE

crem

CReM: chemically reasonable mutations framework

datasharing

The Leek group guide to data sharing

deepchem

Deep-learning models for Drug Discovery and Quantum Chemistry

deepfmpov3d

Implementation of Shape and Electrostatic similarity metric in deepFMPO.

docker-jupyter-notebook

:whale: :microscope: :books: Jupyter running in a docker container. This image can be used to integrate Jupyter into Galaxy