Jcsearch with filterQuery

Hi everybody,

I use Jcsearch to perform superstructure search on a database moldb (Query structures type) that I created and populated with JChem Base.

Given a query molecule M (test.mol)  m_ox oxygen atoms, m_ni nitrogen atoms, m_su sulfur atoms. and m_c carbon atoms:

   I would like to get all structures in moldb that M contains.

In order to really speed up the superstructure search, I would first like to do a preselection that returns all substructures S containing "nr_oxygen_atoms" oxygen atoms, "nr_nitrogen_atoms" nitrogen atoms, "nr_sulfur_atoms" sulfur atoms. and "nr_carbon_atoms" carbon atoms with the condition:

m_ox >= s_ox, m_c >= s_c, m_su >= s_su, and m_ni >= s_ni

I have tried several operations, including the following:

jcsearch -q test.mol  -F "select cd_id from Ssplib where m_c >= nr_carbon_atoms and m_o >= nr_oxygen_atoms and m_ni> =nr_nitrogen_atoms and m_su >= nr_sulfur_atoms" -t:u -f :Tcd_name

 

But none of them was not succesfull. Actually, the one shwn above did not provide any result and di not terminate. I had to kill the process.

What is the exact syntax for the jcsearch command?

Thank you for replying.

MrYan

 

Hi MrYan,

The target database table is missing from the jcsearch command:

jcsearch -q test.mol  DB:moldb -F "select cd_id from
Ssplib where m_c >= nr_carbon_atoms and m_o >= nr_oxygen_atoms and
m_ni> =nr_nitrogen_atoms and m_su >= nr_sulfur_atoms" -t:u -f
:Tcd_name

Besr regards,

Krisztina

 

Hi Krisztina,

 

Thank your for your answer.

MrYan