cheminformatics nextmove chemistry leadmine text mining software inchi peptides reactions rdkit "matched pairs" "matched series" matsy sar "toplis elns chemical search aromatic smiles smiles strings chemical text-mining nucleic acids markush chemdraw search benchmark eln safety biologics reaction informatics amino acids chemdner biocreative hazelnut sugarnsplice atom-mapping smallworld biopolymers ai retrosynthesis reaction planning regioselectivity iupac helm cinf acs boston tanimoto kekulization cahn-ingold-prelog cip stereochemistry text-mining big data casandra chemical health and safety electronic tab notebook pistachio ontogrep oligosaccharides oligopeptides pubchem facet standard molfile cheminformatics helm bioactivity tautomer roger sayle smirks layout depiction rendering cdk image to structure rgroup tables sketches patents disease wikipedia natural products canonical table extraction rsc lab substructure chemical nomenclature korean japanese chinese translation "matched series" "matched pairs" matsy matched series topliss epo uspto registration education marvin sugar & splice namerxn filbert caffeinefix patsy fingerprints chemaxon
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