pradipchm

deep-learning-with-python-notebooks

Jupyter notebooks for the code samples of the book "Deep Learning with Python"

WorkshopMDMLEdinburgh2022

nglview

Jupyter widget to interactively view molecular structures and trajectories

pytng

Python bindings for TNG file format

aiida-orca

AiiDA Plugin for ORCA

mlsolva

A deep learning solvation model

assessing_mol_prediction_confidence

https://arxiv.org/abs/2102.11439

ChemPlot

A python package for chemical space visualization.

ML-Course-Notes

🎓 Sharing machine learning course / lecture notes.

m2p

awesome-molecular-generation

Awesome papers related to generative molecular modeling and design.

the-book-of-secret-knowledge

A collection of inspiring lists, manuals, cheatsheets, blogs, hacks, one-liners, cli/web tools and more.

selfies_tutorial

aqme

Automated Quantum Mechanical Environments (AQME): The code is an ensemble of automated QM workflows, including: 1) RDKit- and CREST-based conformer generator and ready-to-submit QM input files starting from individual files or databases, 2) post-processing of QM output files to fix extra imaginary frequencies, unfinished jobs and error terminations, 3) generation of xTB, DFT and RDKit descriptors in json and csv files, 4) and other useful workflows!

pyQRC

Quick Reaction Coordinate using Python

dmol-book

Deep learning for molecules and materials book

molcloud

Make a bunch of molecules

machine-learning

🐣 Machine Learning awesome cheatsheet

ORR-Optimization

Catalyst structure optimization for the oxygen reduction reaction

renview

The Reaction Network Viewer (ReNView) generates a graphic representation of the reaction fluxes within the system essential for identifying dominant reaction pathways and mechanism reduction.

AIMSim

A Python toolbox to work with molecular similarity

csd-python-api-scripts

Example scripts using the CSD Python API

rdkit-orig

Older clone of the RDKit subversion repository at http://sourceforge.net/projects/rdkit/

mdtraj

An open library for the analysis of molecular dynamics trajectories

dft-book

A book on modeling materials using VASP, ase and vasp

plotSciFigs

Software for creating publication-quality figures

machine-learning

Programming Assignments and Lectures for Andrew Ng's "Machine Learning" Coursera course

exmol

Explainer for black box models that predict molecule properties

BioBlender21

Blender plugin to process biological data and molecular work.

Gaussian-2-Blender

Tool to convert '.com' Gaussian files into files supported by 3D rendering programs, such as Blender, Maya, and others.