Eddie,
Thank you for your response and help.
I also have an SDF that looks like the following:
-ISIS- 01241116242D
14 15 0 0 0 0 0 0 0 0999 V2000
7.4170 -5.1177 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
6.7037 -5.5292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4199 -4.2958 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 -3.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9916 -5.1208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9876 -4.2955 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0
5.2069 -4.0390 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7234 -4.7018 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2068 -5.3729 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 -6.3542 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9519 -6.1617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1491 -6.3374 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.1405 -5.5312 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0
3.8984 -4.6977 0.0000 * 0 0 0 0 0 0 0 0 0 0 0 0
2 10 2 0 0 0 0
5 6 1 0 0 0 0
9 11 1 0 0 0 0
11 12 1 0 0 0 0
6 4 1 0 0 0 0
5 2 1 0 0 0 0
2 1 1 0 0 0 0
1 3 1 0 0 0 0
6 7 1 0 0 0 0
7 8 2 0 0 0 0
1 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
3 4 2 0 0 0 0
G 13 1
R2
G 14 8
R1
M STY 2 1 SUP 2 SUP
M SLB 2 1 1 2 2
M SAL 1 1 13
M SBL 1 1 11
M SMT 1 R2
M SBV 1 11 -0.7200 0.4100
M SAL 2 1 14
M SBL 2 1 14
M SMT 2 R1
M SBV 2 14 0.8300 -0.0100
M END
> <ID> (1)
1
> <CATALOG_NUMBER>
CM0215
$$$$
As you can see this one has S Group properties. Do you know if RDKit
parses this also? I have tried to look into this by doing the following
per your example:
>>> from rdkit import Chem
>>> m = Chem.MolFromMolFile('ChemDiv_templates_1_first_one_only.sdf')
[13:33:27] deprecated group abbreviation ignored
[13:33:27] deprecated group abbreviation ignored
>>> a = m.GetAtoms()[12]
>>> prop = a.GetPropNames()
>>> prop[0]
'_CIPRank'
>>> prop[1]
'__computedProps'
As you know you cannot GetProp yet due to potential bug, but I do not
see S Group Property at all. Is this correct?
Thank you for your help.
Don
On 06/07/2011 05:29 PM, Eddie Cao wrote:
prop = a.GetPropNames()
------------------------------------------------------------------------------
EditLive Enterprise is the world's most technically advanced content
authoring tool. Experience the power of Track Changes, Inline Image
Editing and ensure content is compliant with Accessibility Checking.
http://p.sf.net/sfu/ephox-dev2dev
_______________________________________________
Rdkit-discuss mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
