QSAR descriptors

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Descriptor calculation

Orchem exposes the CDK's QSAR descriptor calculations through a PL/SQL API which wraps the class "DescriptorCalculate" located in Java package 'uk.ac.ebi.orchem.qsar'. This class can invoke hundreds of methods for descriptor calculation offered by the CDK:
  • ALOGP
  • VP1
  • kier1
  • etc..
You can invoke the descriptor calculation through a PL/SQL package called "ORCHEM_QSAR".
Here's an example getting aLogP for a certain SMILES (combining with ORCHEM_CONVERT): 
> select orchem_qsar.alogp (orchem_convert.smilesToMolfile ('NCC(=O)O')) alogp  from dual;

     ALOGP
----------
   -1.1915

Another example, getting vp0 by passing in the molfile (selected from some example compound table called "ORCHEM_COMPOUN_SAMPLE"). 
> desc orchem_compound_sample
 Name                                                                    Null?    Type
 ----------------------------------------------------------------------- -------- -------------------------------------------------
 ID                                                                      NOT NULL NUMBER(38)
 MOLFILE                                                                 NOT NULL CLOB

>@ORCL select orchem_qsar.vp0(molfile) vp0 from orchem_compound_sample where id =3;

       VP0
----------
10.5351694




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