sergsb

IUPAC2Struct

IUPAC2Struct

LegoGram

LegoGram: optimized molecular grammars for new molecules discovery

alphafold_non_docker

AlphaFold2 non-docker setup

awesome-chemistry-datasets

overview of datasets for ML in chemistry

bestOfTheBest

My personal repo for configs

BigSolDbViz

The visualisation of chemical space of solvents for BigSolDB project

chemicalParsers

cheminformatics-algorithms

descriptors

img2smiles_generator

Img2SMILES generator

ingosstrach

Ingosstrach challenge

Iodine

A chemoinformatic framework written in pure functional language Haskell

FastChat

An open platform for training, serving, and evaluating large language models. Release repo for Vicuna and Chatbot Arena.

funchem

FunChem: Functional Cheminformatics Framework

KNIME-standardizer

lightMol

A simple package for molecule depiction

llama

Inference code for LLaMA models

macrocycles

A parametric t-SNE visualisation of the macrocycle inhibitor landscape of SLC-transporter

mcv

MolCompassViewer

MolCompassKnimeNode

The KNIME node for MolCompass project

molcomplib

Molcomplib is a parametric t-SNE model for the visualisation of chemical space

molcompview

MolCompassView: Visualise the Chemical Space

mps5DataViz

Univie, MPS5, Data Visualisation, Spring 2024

opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion

ownconf

rdkit

The official sources for the RDKit library

scikit-optimize

Sequential model-based optimization with a `scipy.optimize` interface

simply

Simple websocket-based RPC server

smiles

Full support of OpenSMILES specification for Haskell

staged-recipes

A place to submit conda recipes before they become fully fledged conda-forge feedstocks