[Rdkit-discuss] a sdf

[bouille <amb...@wa...>]

Dear Greg

Here a sdf with descriptors computed by JChem from Chemaxon
upto <DONOR_COUNT>
after the descriptors are calculated by RDkit

There are big differences that are the same for different structures

  Marvin  06230914132D          

 19 20  0  0  0  0            999 V2000
    2.3457    1.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1181   -0.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9364    1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5022    0.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9432   -0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3591    0.9811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6466    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3553    0.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6389   -0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267    0.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2160    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -0.2467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.1355    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3591   -1.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521    0.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4986    0.9942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4444   -1.7693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2 14  1  0  0  0  0
 15  2  1  0  0  0  0
  3  5  2  0  0  0  0
  5 14  1  0  0  0  0
 15  3  1  0  0  0  0
  2 19  2  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
 16  6  2  0  0  0  0
  6  3  1  0  0  0  0
 17  4  1  0  0  0  0
  4  1  1  0  0  0  0
 12 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  9 11  1  0  0  0  0
  8 10  2  0  0  0  0
 12 14  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <CD_ID>
2896

>  <IDNUMBER>
ZERO/008124

>  <MASS>
359,262

>  <LOGP>
3,57

>  <LOGD>
6,40    3,57

>  <PSA>
112,95

>  <ACCEPTOR_COUNT>
5

>  <DONOR_COUNT>
1

>  <MolWt>
359.27

>  <LogP>
3.78969

>  <TPSA>
57.25
>  <NumHAcceptors>
6

>  <NumHDonors>
1

>  <NumRotatableBonds>
4

$$$$


Thank you for your advises

Best Regards
Bouille