LiamWilbraham/smilescombine

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5
Rank 2,861,937 (Top 57 %)
Language
Python
License
MIT License
Created over 6 years ago
Updated over 4 years ago

LiamWilbraham/smilescombine

LiamWilbraham

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Combinatorially combine functional groups with molecular templates

pychemlp

Easy-to-use python module for training multi-layer perceptrons (neural networks) from molecular SMILES and known associated properties

molz

Statistical analysis tool to help identify molecular substructures that promote target properties.

jtnnencoder

Pip installable version of the encoder portion of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364,

taucauto

Automatically extract the bandgap of a material by the Tauc method

polyhts

High-level module for ultra-fast structural optimisation and property calculations of organic co-polymers.

calcreate

Simple python API for fast creation of input files for popular quantum chemistry codes

BlackjackReinforce

teaching-examples

Examples of python that may be useful for research projects

Jupyter Notebook