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ai-counselor-pet

ai_networks

amide-coupling

beginners-pytorch-deep-learning

Repository for scripts and notebooks from the book: Beginner’s Guide to Using PyTorchfor Deep Learning

cheminformatics

All the handy little scripts for cheminformatics related projects

chemx

Chemical Database Expander. For a given target compound, it generates a virtual chemical bank of analogues by replacing the substructures of target compound with those found in other synthetic molecules.

data-mining

datapreprocessing

datavisualizations

googleexceladdon

macrolactonedb

mordred_mrc

mypueblo

netbuilder

Create fully connected neural networks that can be trained in just a few lines of code

photo-labeling

pks-enumerator

PKS Enumerator is a cheminformatics tool to generate virtual chemical libraries of macrocycles or macrolides. The innovation of our enumeration approach relies on its ability to create extremely large and diverse chemical libraries by manipulating and constraining key structural parameters of the enumerated compounds, such as the type, number, and redundancy of structural motifs in each compound or the overall diversity of the library.

recipegenie

sime

SIME (Synthetic Insight-based Macrolide Enumerator): Scaffold-based enumeration method/software to design in-silico macrolide libraries.

zinph_libreoffice

Read-only LibreOffice core repo - no pull request