RE: Querying the CSD by substructure created "from scratch"
Wed, 15 Jul 2015 15:41:22 GMT – Querying the CSD by substructure created "from scratch"
Many thanks, Richard -- for my purposes I'm not too worried about a few missing structures, so I shall continue using the API for this. Great work, by the way!
Querying the CSD by substructure created "from scratch"
Tue, 14 Jul 2015 20:13:54 GMT – Querying the CSD by substructure created "from scratch"
I'm trying to search for molecules containing a Cu bonded to 6 O atoms. When I build this structure in ConQuest and search CSD v5.36 and CSD v5.36 updates, 3D coordinates determined, Not disordered, No errors, I get 630 hits. But when I try to build the same query using the API I get only 355 hits. Am I going about this the right way?
Why is my program not picking up, e.g. ABUXAW? I also don't understand why, when I set the Maximum r-factor to 0.05 I get 388 hits from ConQuest but none at all from the API.
Thanks, Dave-- I see what went wrong with this now and I have the API working with my system Python. Perhaps a comment in the Mac documentation about this path would help other Mac users?
Do I have the correct version of CSDS installed?
I've been having trouble installing the Python API on my Mac. I first tried inside an Anaconda environment.
RuntimeError: Welcome to the CSD Python API. Access is available to all organisations and institutions.
To find details for your company or university please contact admin@ccdc.cam.ac.uk.
Has anyone managed to get the API installed on a Mac, preferably inside a virtualenv and preferably within Anaconda?