Mysql - substructure search

hi all

and i apologise if I post in a wrong section.

We have a database with compounds and we have stored it in mysql (from excel to mysql db) in order to build a web application that users could search it with different options.

We would like to support a substructure search, according to the give smile. From posts I read during this weekend I understand that a search according to smile its not always the best choice. Moreover I came up with the following function

https://docs.chemaxon.com/display/jchembase/jcsearch+Command+Line+Tool

I would like to ask if it is able to implement the above program in our site (php-javascript-mysql) without using Jchem or we should have Jchem Base as an extra level from mysql?

 

thank u very  much

Hi,

 

Unfortunately you have to use JChem Base, as that is the chemical search engine (jcsearch is just a command line tool, that uses Jchem Base code).

Using SMILES in searches is dangerous because SMILES format can not store advanced structural information like advanced stereo information, R-logic, etc. If you don't have structures with such information stored, then you can stuck to SMILES.

 

Best regards,

Norbert