There are 4 datasets tagged with molecule:
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"PubChem provides information on the biological activities of small molecules." For license information, see: http://www.ncbi.nlm.nih.gov/About/disclaimer.html
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Description eCrystals - Southampton is the archive for Crystal Structures generated by the Southampton Chemical Crystallography Group and the EPSRC UK National Crystallography Service....
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About This database allows users to search the NLM ChemIDplus database of over 370,000 chemicals. A user may enter compound identifiers such as Chemical Name, CAS Registry Number,...
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Description From the email excerpted on Peter Murray-Rust's blog: Hi Dr. Murray-Rust, I'm a student in Joel Sussman's lab at the Weizmann Insitute of Science. Joel, Jaime Prilusky...