Hi, Does anyone have experience (or scripts!) to extract ligand SMILES from macromolecular PDB records using the PDB data API or from a library of PDB or mmCIF files? We would greatly appreciate any pointers to get us started.
Thank you, Doeke ===== Doeke Hekstra Assistant Professor of Molecular & Cellular Biology, and of Applied Physics (SEAS), Director of Undergraduate Studies, Chemical and Physical Biology Center for Systems Biology, Harvard University 52 Oxford Street, NW311 Cambridge, MA 02138 Office: 617-496-4740 Admin: 617-495-5651 (Lin Song) ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
