Hi,
I'm working on mychembl_20 and I have latest stable RDKit version
(Release_2015_03_1) installed and compiled as postgres cartridge.
Some facts:
1. All tests went fine, including tests for postgres extension.
2. Substructure (@) and similarity (tanimoto_sml) searches are working fine.
Now
Ok, I am able to reproduce this.
Here's a small reproducible (I'm using postgresql 9.4.2):
chembl_20=# drop table if exists foo; select * into temporary table foo
from rdk.mols order by molregno asc limit 100; create index midx on foo
using gist(m);select count(*) from foo where m@
Hi Michael,
I don't know what's wrong, but I can confirm the behavior on an RDKit
build based on 2013_09_2:
select id, molecule
from parents$calc_props
where molecule operator(rdkit.@)
'CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21'
limit 10
id
Jan,
Thanks for the confirmation. Since this is almost certainly a bug in RDKit
is there any chance for a quick bug fix release?
Kind regards,
Michał Nowotka
On Thu, Jun 18, 2015 at 7:06 PM, Jan Holst Jensen j...@jan-holst.dk wrote:
Hi Michael,
I don't know what's wrong, but I can confirm
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