[Joelib-help] how to read smiles from db instead of file for descriptor calculation?

[karthikeyan <ka...@em...>]

Regarding: Reading SMILES from Database;

a) What is the method or procedure to read smiles with title
(SMILES|TITLES) from DB (e.g., default:  jdbc:mysql://localhost/test)
compute descriptors (selected options) and write to another table in the
database (default: test)?

if the DB table format (input)

ID | SMILES | MOLWT | MOLFORMULA

Result options: (output table to db)

ID | SMILES | SELECTED DESC1 | SELECTED DESCRIPTOR 2|

regards



--
M. Karthikeyan, Ph.D., Scientist
 _|      _|    _|_|_|  _|
 _|_|    _|  _|        _|
 _|  _|  _|  _|        _|
 _|    _|_|  _|        _|
 _|      _| o  _|_|_|o _|_|_|_|
 National    Chemical  Laboratory
 Pune - 411 008, INDIA
 Ph: +91-(0)20-5893 457  FAX: 5893 973
 http://www.ncl-india.org/