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aaron

AARON 1.0, An Automated Reaction Optimizer for New catalysts

aarontools.py

Python tools for automating routine tasks encountered when running quantum chemistry computations.

abchemoinformatics

:ab: ABC of chemoinformatics

academicpages.github.io

Github Pages template for academic personal websites, forked from mmistakes/minimal-mistakes

acsess

ACSESS is the Algorithm for Chemical Space Exploration with Stochastic Search, which is developed by Dr. Aaron M. Virshup in Beratan Group.

af2_conformations

A series of scripts that facilitate the prediction of protein structures in multiple conformations using AlphaFold2

af_unmasked

Own tests/modifications for the AF_unmasked workflow

alphafold_non_docker

Open source code for AlphaFold.

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.

ash

Own tests/modifications for ash

atomate

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

atomium

Python macromolecular parsing (with .pdb/.cif/.mmtf parsing and production)

autografs

Automatic Topological Generator for Framework Structures

autoseries

Public solution for AutoSeries competition

biopandas

Working with molecular structures in pandas DataFrames

budgetml

Deploy a ML inference service on a budget in less than 10 lines of code.

cadd-workflows

cclib

Parsers and algorithms for computational chemistry logfiles

chemmodlab

chemmodlab: A Cheminformatics Modeling Laboratory for Fitting and Assessing Machine Learning Models

chemoinformatics-2018

chorus

A simple chemical structure graph modeling, drawing and analysis toolkit

colabfold

Making Protein folding accessible to all via Google Colab!

compchem_start

How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.

conformer-geometry

coulson

Python code for Hückel and Pariser-Parr-Pople molecular orbital theory

covid19_drugs

cs224w-notes

CS224W Course Notes

custodian

A simple, robust and flexible just-in-time job management framework in Python.

demystifying

denoptim

DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.