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smilesDrawer
A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.tmap
A very fast visualization library for large, high-dimensional data sets.map4
The MinHashed Atom Pair fingerprint of radius 2mhfp
Molecular MHFP fingerprints for cheminformatics applicationsfaerun-python
A python module for generating interactive views of chemical spaces.RAscore
Retrosynthetic Accessibility (RA) score learned from computer aided synthesis planningdrfp
An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.CASP-and-dataset-performance
Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.lore
WebGL engine for (big) data visualization.MLpeptide
Machine Learning Designs Non-Hemolytic Antimicrobial PeptidesOpenNMT-py
PeptideDesignGA
RingBreaker
Source code and documentation of a specialized computer assisted synthesis planning (CASP) tool used for the deconstruction of ring systems. The code does not support full tree search and is intended as supplementary material to the published paper.virtual-reality-chemical-space
Visualizing chemical spaces in virtual reality.GDBChEMBL
Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as referenceMultiStepRetrosynthesisTTL
Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop PredictionswebMolCS
Coconut-TMAP-SVM
MAP4-Chemical-Space-of-NPAtlas
The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning applicationPDGA-MAP4_AP
pca
The tool chain to create colored maps for chemical spaces using incremental PCA and binning.underdarkgo
Working in the underground to keep the data coming.ML-PDGA-anticancer-peptides
SimilaritySearch
mxfp_python
Open-source version of the MXFP fingerprint based on Python and the RDKitLipidatedNPs
alchemical_pairs
GPT3_classifier
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