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aimg

An image to ANSI color coded text converter

aizynthfinder

A tool for retrosynthetic planning

alchemical-analysis

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

alchemical-setup

ambermdgui

a simple graphical user interface for controlling Amber GPU accelerated molecular dynamics (i.e. pmemd.cuda)

apbs

Software for biomolecular electrostatics and solvation calculations

apbs-aws

APBS in an AWS environment

apbs-rest

Web server and RESTful backend services for APBS and PDB2PQR

apbs-web

APBS web interface

apr

Attach-release-pull: A free energy calculation workflow

article_templates

Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)

askcos

Software package for computer aided synthesis planning

assaytools

Modeling and Bayesian analysis of fluorescence and absorbance assays.

assaytools2

Bayesian statistics-based assay modelling, accelerated by TensorFlow.

automatedseriesclassification

automatic-equilibration-detection

Automatic detection of equilibrated regions of molecular simulations

autonomous-molecular-design

Sandbox for the development of active-learning algorithms for automated drug discovery.

autoprotocol-python

Python library for generating Autoprotocol

autotst

AutoTST: A framework to perform automated transition state theory calculations

aws-cloudformation-templates

A collection of useful CloudFormation templates

aws-starter-react-for-github-actions

A template to create a React app and deploy it with the AWS CloudFormation Action for GitHub Actions on the AWS cloud

barmap

A pipeline for simulation of RNA folding on dynamic landscapes

bayesian-free-energies

Repository to host our developmental bayesian free energy methods

bayesian_retro

A bayesian retrosynthesis algorithm

bellini

Bayesian Learning on Laboratory Investigation

benchmarkff

Compare optimized geometries and energies from various force fields with respect to a QM reference.

bespoke-fit

Automated tools for the generation of bespoke SMIRNOFF format parameters for individual molecules.

bilayers

A few scripts for extra analysis of the bilayer simulations.

blues

Applications of nonequilibrium candidate Monte Carlo (NCMC) to ligand binding mode sampling

cadnano2

PyQt5 port of cadnano2