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109-2-compchem

109-2 computational chemistry course

109-2-compchem-lite

3dmol.js

WebGL accelerated JavaScript molecular graphics library

4th-ml100days

aaron

AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

accdb

A Computational Chemistry DataBase

achilles-contact-angle

adcc

adcc: Seamlessly connect your program to ADC

adkgromacstutorial

Basic tutorial for running and analyzing a Gromacs MD simulation of AdK

adv_agenda

This is the current course's agenda for the Introductory Python Bootcamp.

aevmod

Atomic environment vector module

alphafold

Open source code for AlphaFold.

amberutils

Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods

an-introduction-to-applied-bioinformatics

Interactive lessons in bioinformatics.

analyticalprojects

A series of jupyter notebooks to help chemistry students learn python for analytical chemistry

andersleno

Binder repo for andersle.no

applied-predictive-modeling-with-python

A collection of notebook to learn the Applied Predictive Modeling using Python.

articles

A repository for the source code, notebooks, data, files, and other assets used in the data science and machine learning articles on LearnDataSci

artificial-intelligence-important-documents-collections

AI technology is significant because it allows software to do human functions—understanding, reasoning, planning, communication, and perception—increasingly effectively, efficiently, and affordably.

ascdb

A Smaller Computational Chemistry DataBase

ase-examples

A series of ASE examples, introducing the basic functionality and how to use the interfaces for cp2k, gpaw, lammps, openkim, quantum-espresso and siesta. All dependencies are available on conda-forge.

ase_ani

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

autotst

AutoTST: A framework to perform automated transition state theory calculations

awesome-cheminformatics

A curated list of Cheminformatics libraries and software.

awesome-learning-resource

A curated list of all kinds of learning resources, blogs, books, videos and so on. And I'll keep it up to date. 😉

awesome-molecular-docking

We would like to maintain a list of resources which aim to solve molecular docking and other closely related tasks.

awesome-python-chemistry

A curated list of Python packages related to chemistry

awesome-small-molecule-ml

A curated list of resources for machine learning for small-molecule drug discovery

bayesianoptimization

A Python implementation of global optimization with gaussian processes.

benchmarksets

Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards