Created
January 22, 2019 15:19
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| import pubchempy as pcp | |
| keys = '''MXDPZUIOZWKRAA-UZOALHFESA-K | |
| MJUVRTYWUMPBTR-MRXNPFEDSA-N | |
| HJBWBFZLDZWPHF-UHFFFAOYSA-N | |
| HZIYEEMJNBKMJH-UHFFFAOYSA-N | |
| CPZBLNMUGSZIPR-NVXWUHKLSA-N | |
| GKDRMWXFWHEQQT-UHFFFAOYSA-N | |
| KSMAGQUYOIHWFS—UHFFFAOYSA-N | |
| OFZJKCQENFPZBH-UHFFFAOYSA-N | |
| XUZMUHLSFXCVMG-UHFFFAOYSA-N | |
| YZBLFMPOMVTDJY-LSGXYNIPSA-N | |
| QHMBSVQNZZTUGM—ZWKOTPCHSA-N | |
| IYDYFVUFSPQPPV—PEXOCOHZSA-N | |
| ACWZRVQXLIRSDF-UHFFFAOYSA-N | |
| CMJCXYNUCSMDBY-ZDUSSCGKSA-N | |
| MJUYRTYWUMPBTR-MRXNPFEDSA-N | |
| WIJZXSAJMHAVGX-DHLKQENFSA-N | |
| LBHLFPGPEGDCJG—UHFFFAOYSA-N | |
| HEAUOKZIVMZVQL-VULOTQADSA-N | |
| NOZIJMHMKORZBA-KJCUYJGMSA-N | |
| '''.split() | |
| results = [] | |
| for key in keys: | |
| compounds = pcp.get_compounds(keys[0], namespace='inchikey') | |
| print(compounds) | |
| results.append(compounds) | |
| print(results[0][0].iupac_name) |
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The repr from the
pubchempy.Compundclass prints the compound identifier, but doingresults[0][0].cidwould actually be a better way to get at that (of course, after noticing they're all the same)