This script will generate a simple HTML formatted output file of PubChem information for a CSD entry. This makes use of RDKit to generate an InChi key which is used to query UniChem to obtain the PubChem ID. The PubChem ID is then used in a PubChem REST query to obtain the information. Note, the path to RDKit must be set in the top of the script (line 32).

Example usage:

python aabhtz aabhtz_info.html

Please note, at least some versions of Firefox may have issues reading the image (diagram) image from the default temporary location. This can be changed by including the dir= option to the tempfile.mkstemp call on line 145.

You must be signed in to post in this forum.