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3dmol.js

WebGL accelerated JavaScript molecular graphics library

3dprint_files

aaron

AARON 1.0, An Automated Reaction Optimizer for New catalysts

aarontools

AaronTools

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

aizynthfinder

A tool for retrosynthetic planning

alchemical-analysis

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

alfabet

Machine learning predictions of bond dissociation energy

ambermdgui

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

amset

Electronic transport properties from first-principles calculations

annotated-materials-syntheses

apbs

Software for biomolecular electrostatics and solvation calculations

apbs-rest

Web server and RESTful backend services for APBS and PDB2PQR

arc

ARC - Automatic Rate Calculator

ariac

Repository for ARIAC 2020/2021, consisting of kit building and assembly in a simulated warehouse with a dual arm robot.

article_templates

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

ase-psi4

A simple ASE calculator for psi4

askcos

Software package for computer aided synthesis planning

askcos_synthesizability

assaytools2

Bayesian statistics-based assay modelling, accelerated by TensorFlow.

atom_mapper

Atom order in one molecule is made to match that in another

atomate

atomate is a powerful software for computational materials science and contains pre-built workflows.

atomicstructuregenerator

This module uses Crystal Structure Prototype Database (CSPD) to generate a list of crystal structures for the system defined by user.

autofragmentmodeling

An Automatic Fragment-based Modeling Tool for Large Chemical System

automatedseriesclassification

automaticreactiondiscovery

Using quantum chemical computation to find important reactions without requiring human intuition.

automatminer

An automatic engine for predicting materials properties.

autonomous-molecular-design

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

autoprotocol-python

Python library for generating Autoprotocol

autoqm

A Software for Large Scale Quantum Mechanic Calculations