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3d-e-chem-vm

Virtual machine with all software and sample data to run 3D-e-Chem Knime workflows

3dmol.js

WebGL accelerated JavaScript molecular graphics library

acp4

Coming soon...

acpc

Chemoinformatics tool for ligand-based virtual screening

acpype

OFFICIAL: AnteChamber PYthon Parser interfacE

ai-feynman

aimnet

Atoms In Molecules Neural Network Potential

aizynthfinder

A tool for retrosynthetic planning

aizynthtrain

Tools to train synthesis prediction models

align-it

backup of silicos-it's align-it-1.0.4

all-algorithms-python

All Algorithms implemented in Python

alphafold

Open source code for AlphaFold.

amdock

(Linux) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina

ampl

The ATOM Modeling PipeLine (AMPL) is an open-source, modular, extensible software pipeline for building and sharing models to advance in silico drug discovery.

antimicrobial-peptides

Collecting AMP MIC data from different sources, then running a GAN to output promising sequences

apo2ph4

there is a Vina batch script in there that might be interesting

applied-ai-for-materials

Course materials for "Applied AI for Materials Science and Engineering"

argenomic

Argenomic is an illumination algorithm for optimization of small organic molecules.

aricomp

an arithmetic compressor

arpeggio

mirror of https://bitbucket.org/harryjubb/arpeggio

arpeggio-1

Calculation of interatomic interactions in molecular structures

ase-mirror

ase_ani

ANI-1 neural net potential with python interface (ASE)

askcos

Software package for computer aided synthesis planning

atom-path-descriptor-based-machine-learning

Paper: Fast and accurate prediction of partial charges using Atom-Path-Descriptor-based machine learning

atomorder

Maps atoms from reactants to products in a reaction.

attentivefp

auto-sklearn

Automated Machine Learning with scikit-learn

auto3d_pkg

autode

automated reaction profile generation