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autograph

AutoGraph: autonomous graph based clustering of metabolite conformations

hdbscan

A high performance implementation of HDBSCAN clustering.

matbert_ner

General training framework for NER models on MatBERT

matentityrecognition

Extract materials from paragraphs and recognize the targets and precursors

meshio

:spider_web: input/output for many mesh formats

pmapper

3D pharmacophore signatures and fingerprints

psearch

3D ligand-based pharmacophore modeling

quantpharmacophore

Code available for the quantitative pharmacophores

rascore

Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planning

reinvent-scoring

springschool_2023

Project for SCS Spring School 2023

syncheck

SynCheck is a web interface for the Text Mining Pipeline that processes synthesis text, extracts information about targets, precursors and synthesis operations, and constructs synthesis graph.

synterra

Web app for exploring the database of text-mined synthesis "recipes"

synthesis-action-retriever

Annotated dataset and scripts for automatic retrieval of materials synthesis actions.

tensorcalculator

Package for calculation stress/strain tensors of biomolecules in coarse-grained representation.

text2chem

RegEx-based text parser that converts chemical terms and material entities into chemical datastructure.

textcleanup

Clean-up tools for text and materials names and everything else