@datagrok/chem-scripts NPM

ChemScripts is a package for the Datagrok platform. It demonstrates the scripting functionality for Cheminformatics.

Here are the files of particular interest:

Script	Description
butina_cluster.py	Implementation of the clustering algorithm published in: Butina JCICS 39 747-750 (1999)
chem_usrcat.py	USRCAT - real-time ultrafast shape recognition with pharmacophoric constraints
filter_catalogs.py	Finds undesireable molecules based on various criteria
gasteiger_charges.py	The Gasteiger partial charges visualization
murcko_scaffold.py	Generation of Murcko scaffolds from a molecule
mutate.py	Mutate molecule
salt_stripper.py	Removes salts from molecules and display the salt stripped molecules
sim_maps.py	Similarity Maps Using Fingerprints
tsne.py	Chemical space using t-distributed Stochastic Neighbor Embedding
two_component_reaction.py	Two component reaction
umap.py	Chemical space using Uniform Manifold Approximation and Projection
solubility_prediction.grok	Solubility Prediction