hi
when calculating xLogP and tPSA descriptors with CDK from SMILES i get
values similar to those from PubChem.
When i calculate them from molfile I get different values.
Any idea? Am I doing something wrong?
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SMILES: (entered by hand)
CC(=O)OC1=CC=CC=C1(C(=O)O)
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MOLFILE: (generated from smiles by (r)cdk)
CDK 7/1/09,10:28
13 13 0 0 0 0 0 0 0 0999 V2000
3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2990 3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
3 2 2 0 0 0 0
4 2 1 0 0 0 0
5 4 1 0 0 0 0
6 5 2 0 0 0 0
7 6 1 0 0 0 0
8 7 2 0 0 0 0
9 8 1 0 0 0 0
10 9 2 0 0 0 0
10 5 1 0 0 0 0
11 10 1 0 0 0 0
12 11 2 0 0 0 0
13 11 1 0 0 0 0
M END
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VALUES:
Descr. SMILES MOLFILE PubChem
xLogP 1.422 7.459 1.2
tPSA 63.6 43.37 63.6
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