Hi Greg,
I was using postgres cartridge i found there are several implementations
for chemical features. Some of them i tried like maccs, morganbv_fp i found
they generate hexadecimal values. So when i convert hexadecimal to binary i
found maccs has 168 values and for morganvbv_fp it has 512 binary values.
I may be wrong in understading but just to make sure if i am correct or
not. If i am correct then how can I generate 1024 binary values or it is
restricted to 512? I found the binary values are different using two
different radius which is what i expect. Can this binary values be extended
to 1024 bits or so on. So if this is the case doesnt it cause error in
similarity calculation ?
using radius 4
chembl_18=#select
morganbv_fp('Cc1ccc2nc(-c3ccc(NC(C4N(C(c5cccs5)=O)CCC4)=O)cc3)sc2c1',4);
------------------------------------------------------------------------------------------------------------------------------------
\x1040088002302000018340002440c540250700100c4843840200400c000846208005008188a00082084802411e0820a481400860a80408404241000441006008
Using radius 6
chembl_18=# select
morganbv_fp('Cc1ccc2nc(-c3ccc(NC(C4N(C(c5cccs5)=O)CCC4)=O)cc3)sc2c1',6);
------------------------------------------------------------------------------------------------------------------------------------
\x1044088002302000018340003c42c540250700100c4843840200400c00084e20c005008188a000c2884802415e0820a481400862a8042842424102044100600c
Thanks
Abhik
Abhik Seal
Indiana University Bloomington
School of Informatics and Computing
Cheminformatics and Chemgenomics group <http://registratio54.wix.com/ccrg>
[email protected]
http://mypage.iu.edu/~abseal/index.htm
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