Svn Log


Commit Date  
[r13464] by jonalv

Added fingerprinter benchmark code

2008-12-04 12:47:06 Tree
[r13459] by jonalv

Initial import of a little java plugin project for measuring time of fingerprinter

2008-12-04 10:40:01 Tree
[r13458] by jonalv

Initial import.

2008-12-04 10:38:46 Tree
[r12013] by egonw

Modification on 080808-00001 to compare against ZINC8, which has better defined sdf files (all atom types are now perceived by the CDK)

2008-08-13 11:46:27 Tree
[r12001] by egonw

Rerun after lactam is fine as N.am too

2008-08-13 05:41:01 Tree
[r11990] by egonw

CDK does O.co2 atom types now

2008-08-11 12:34:31 Tree
[r11989] by egonw

Rerun the analysis with OB2.2

2008-08-11 12:31:06 Tree
[r11986] by egonw

Added extra info: # of failing ZINC structures, missing cmd line run

2008-08-11 09:31:34 Tree
[r11985] by egonw

Added util to find interesting ZINC entries

2008-08-11 08:47:18 Tree
[r11984] by egonw

Added tool to give better overview of what goes wrong

2008-08-11 08:43:30 Tree
[r11967] by egonw

Rerun analysis: CDK does not do .ar types yet, as aromaticity detection is currently not part of Sybyl atom type perception (should add that); now reset C.ar (etc) in OB results to C.2 (etc). This results in 2715 differences

2008-08-08 13:36:36 Tree
[r11966] by egonw

First results: 37941 atom types perceived, with 9659 differences

2008-08-08 13:31:17 Tree
[r11965] by egonw

OK, extracted mol2 atom types that OB perceived

2008-08-08 12:47:08 Tree
[r10912] by egonw

Report the SID that caused an exception

2008-05-07 14:48:15 Tree
[r10911] by egonw

Catch exceptions

2008-05-07 14:44:25 Tree
[r10896] by egonw

SIDs are extracted

2008-05-07 11:57:26 Tree
[r10893] by egonw

1. now finds stuff on my machine too. 2. don't count the header line in the fail summaries; 3. deal with 'PC-Substances XML' files

2008-05-07 09:05:49 Tree
[r10868] by rajarshi

Updated atom type qa code to se the XL Pubchem format

2008-05-06 13:14:19 Tree
[r10848] by rajarshi

Updated code to use the text ASN.1 format

2008-05-06 00:54:44 Tree
[r10761] by rajarshi

simple script to be run by crontab for daily QA. Right now hardcoded for my system and the DTP problem molecules. Easy to change for other systems

2008-05-02 19:10:24 Tree
[r10358] by egonw

Moved into new hierarchy

2008-03-15 10:45:40 Tree
[r10356] by egonw

Added infra for new hierachy

2008-03-15 10:42:34 Tree