components.cif file from https://www.wwpdb.org/data/ccd has SMILES strings for all monomers in the PDB.
Best, Marcin On Fri, Sep 13, 2024 at 5:28 PM Hekstra, Doeke Romke <doeke_heks...@harvard.edu> wrote: > > 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 ######################################################################## 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/
