ZINC api: Difference between revisions
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NB This refers to ZINC version 12. | NB This refers to ZINC version 12. | ||
Most features of ZINC can be accessed under program control. Currently, documentation is spread across several pages in various states of readiness. Please contact the [[developers]] if you don't see what you need. We intend to write this up more formally. There is also information in the 2012 ZINC paper, Irwin, Sterling, Mysinger, Bolstad and Coleman, J. Chem. Inf. Model. 2012 [ | Most features of ZINC can be accessed under program control. Currently, documentation is spread across several pages in various states of readiness. Please contact the [[developers]] if you don't see what you need. We intend to write this up more formally. There is also information in the 2012 ZINC paper, Irwin, Sterling, Mysinger, Bolstad and Coleman, J. Chem. Inf. Model. 2012 [https://pubs.acs.org/doi/abs/10.1021/ci3001277 pubs.acs.org/doi/abs/10.1021/ci3001277]. | ||
* [[ZINC:Command language]] | * [[ZINC:Command language]] | ||
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* [[How to link to ZINC]] | * [[How to link to ZINC]] | ||
* [[ZINC scripts]] | * [[ZINC scripts]] | ||
* [[Zinc exact lookup by | * [[Zinc exact lookup by https]] | ||
* [[ZINC via curl]] | * [[ZINC via curl]] | ||
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= ZINC access via | = ZINC access via https (ro, safe) = | ||
= How else do we want to support accessing ZINC? = | = How else do we want to support accessing ZINC? = | ||
Latest revision as of 01:19, 24 May 2024
NB This refers to ZINC version 12.
Most features of ZINC can be accessed under program control. Currently, documentation is spread across several pages in various states of readiness. Please contact the developers if you don't see what you need. We intend to write this up more formally. There is also information in the 2012 ZINC paper, Irwin, Sterling, Mysinger, Bolstad and Coleman, J. Chem. Inf. Model. 2012 pubs.acs.org/doi/abs/10.1021/ci3001277.
- ZINC:Command language
- Get ZINC under program control
- How to link to ZINC
- ZINC scripts
- Zinc exact lookup by https
- ZINC via curl
ZINC api (r/w)
models defines tables, what columns they have, relationships
managers defines higher-level common queries
The ZINC api is composed of many managers (one for substances, one for catalogs, one for targets, etc)
You can do things like this with a manager:
in_stock = zinc.catalogs.query(Catalog.purchasbility==1)