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ccgnet

cocrystal-prediction

cocrystals

cocrystal_design

A set of tools to rank molecular pairs by their similarity to components of co-crystal reported in the CSD.

csd-python-api-scripts

Example scripts using the CSD Python API

d2l-zh

《动手学深度学习》：面向中文读者、能运行、可讨论。中英文版被70多个国家的500多所大学用于教学。

graph-cnn

Implementation of https://arxiv.org/abs/1703.00792.

materials-search

Applying Machine Learning methodologies in search of novel MOF's and battery materials.

mof_literature_extraction

molecularsettransformer

molsetrep

Molecular Set Representation Learning

mordred

a molecular descriptor calculator

multi-fidelity-gnns-for-drug-discovery-and-quantum-mechanics

Source code accompanying the 'Transfer learning with graph neural networks for improved molecular property prediction in the multi-fidelity setting' paper

semg-mignn

t-smiles

urbina_morgan_cocrystals

A Performance Comparison of Two Machine Learning Models to Predict the Formation of Pharmaceutical Cocrystals

visualization

visualization：filter、feature map、attention map、image-mask、grad-cam、human keypoint、guided-backpro

xtb

Semiempirical Extended Tight-Binding Program Package