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alchemical_pairs

casp-and-dataset-performance

Source code and documentation of a computer assisted synthesis planning (CASP) tool used for the analysis of reaction datasets.

casper

The default personal blogging theme for Ghost

cdnjs

Free and Open Source Public Web CDN for web developer!

coconut-tmap-svm

codrops-scribbler

A responsive HTML template for coding projects with a clean, user friendly design. Crafted with the latest web technologies, the template is suitable for landing pages and documentations.

drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

faerun

Web-based visualization of large, high-dimensional datasets.

faerun-python

A python module for generating interactive views of chemical spaces.

gdbchembl

Score SMILES encoded structures for synthetic feasibility using ChEMBL compounds as reference

gpt3_classifier

lipidatednps

llm_classifier

lore

WebGL engine for (big) data visualization.

lstm_druganaloggeneration

map4

The MinHashed Atom Pair fingerprint of radius 2

map4-chemical-space-of-npatlas

The Natural Products Atlas in the MAP4 chemical space. Visualization and machine learning application

mapchiral

Chiral version of the MinHashed Atom-Pair Fingerprint

mhfp

Molecular MHFP fingerprints for cheminformatics applications

ml-pdga-anticancer-peptides

mlpeptide

Machine Learning Designs Non-Hemolytic Antimicrobial Peptides

multistepretrosynthesisttl

Multi-Step Retrosynthesis Tool based on Augmented Disconnection Aware Triple Transformer Loop Predictions

mxfp_python

Open-source version of the MXFP fingerprint based on Python and the RDKit

opennmt-py

pca

The tool chain to create colored maps for chemical spaces using incremental PCA and binning.

pdga-map4_ap

peptidedesignga

rascore

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

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.

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