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drop table if exists tst;
DROP TABLE
create table tst (pk integer, m mol);
CREATE TABLE
create index tstidx on tst using gist(m);
CREATE INDEX
insert into tst (pk, m) values (1, mol_from_ctab('
RDKit 2D
8 8 0 0 0 0 0 0 0 0999 V2000
3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 1
2 3 1 0
3 4 1 0
4 5 1 0
5 6 1 6
5 7 1 0
7 8 1 0
8 2 1 0
M END'));
INSERT 0 1
set rdkit.do_chiral_sss=true;
SET
set rdkit.do_enhanced_stereo_sss=true;
SET
select pk from tst where m @= 'Cl[C@H]1CC[C@H](Br)CC1'::mol;
pk
----
1
(1 row)
select pk from tst where m @= 'Cl[C@H]1CC[C@H](Br)CC1 |(3,0,;1.5,0,;0.75,-1.29904,;-0.75,-1.29904,;-1.5,0,;-3,0,;-0.75,1.29904,;0.75,1.29904,)|'::mol;
pk
----
(0 rows)
set rdkit.do_enhanced_stereo_sss=false;
SET
select pk from tst where m @= 'Cl[C@H]1CC[C@H](Br)CC1'::mol;
pk
----
1
(1 row)
select pk from tst where m @= 'Cl[C@H]1CC[C@H](Br)CC1 |(3,0,;1.5,0,;0.75,-1.29904,;-0.75,-1.29904,;-1.5,0,;-3,0,;-0.75,1.29904,;0.75,1.29904,)|'::mol;
pk
----
1
(1 row)
Each above select statement would be expected to return 1 row, but 0 rows are returned when do_enhanced_stereo==true and CXSMILES contains atom coordinates.
Configuration (please complete the following information):
RDKit version: 2023_09_6
OS: Debian bookworm
Python version (if relevant): n/a
Are you using conda? No
If you are using conda, which channel did you install the rdkit from? n/a
If you are not using conda: how did you install the RDKit? Compiled from source
Thank you
The text was updated successfully, but these errors were encountered:
If the CXSMILES used to query the cartridge has atom coordinates, then the query will return nothing unless do_enhanced_stereo_sss==false.
See this discussion for more details: #7190
To reproduce:
Each above select statement would be expected to return 1 row, but 0 rows are returned when do_enhanced_stereo==true and CXSMILES contains atom coordinates.
Configuration (please complete the following information):
Thank you
The text was updated successfully, but these errors were encountered: