OlgaGKononova

pmapper

3D pharmacophore signatures and fingerprints

aisem23_project

Dashboard for collaborative project at SCS Spring School 2023

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

matscholar-web

Code for the Materials Scholar website

MOSYdb_docs

Documentation for MOSYdb usage

psearch

3D ligand-based pharmacophore modeling

pymatgen

Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project.

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.

QuantPharmacophore

Code available for the quantitative pharmacophores

RAscore

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

reinvent-scoring

TextCleanUp

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