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100-days-of-ml-code

100 Days of ML Coding

anooplab-docs

anooplab wiki for beginners

autode

automated reaction profile generation

chem_tutorial

chemtools-des

A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.

comp_physchem_basic

A mini-course offered to Undergrad chemistry students

compchem

Computational Chemistry stuff

conngo

Workflow for CONNectivity preserving Geometry Optimization

deepchem

Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, Materials Science and Biology

deepchem-workshop

DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials

exmol

Explainer for black box models that predict molecule properties

ga

Code for the paper: Augmenting genetic algorithms with deep neural networks for exploring the chemical space

molar

Molar is a database management to make it easy to store experiment whether computational or not

molvecgen

Molecular vectorization and batch generation

pyar

Python program for aggregation and reactions

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

pyqrc

Quick Reaction Coordinate using Python

pythoncompphys

Some python workbooks with various topics from Computational Physics

sandipgiri576

Config files for my GitHub profile.

sandipgiri576.github.io

si_regiosqm20

smiles-enumeration

SMILES enumeration for QSAR modelling using LSTM recurrent neural networks

tutorials

xtb-gaussian

A wrapper to run xtb inside Gaussian.