Chirality flags

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1

Hi,

 

I have some trouble with chirality flags and the indigo nodes.

In a SDF there are 3 locations to say that the molecule has chirality: in the count line (just to say the molecule is chiral), in the atom block (to say this atom is chiral with this chirality [1=odd, 2=even, 3=either]), and in the bond block (to say in 2D the bond is up or down).

With the following protocol: SDF reader -> MoltoIndigo -> IndigoToMol -> SDFwiter; when I read a SDF with a chiral molecule the chiral flag on the chiral atom (1, 2 or 3) is changed to 0.

Is it possible to conserve this flag inchanged?

 

thanks for all and for your work with Indigo,

 

Lionel

2

Hello Lionel,

Could you attach your molecule?

Best regards,
Mikhail

3

Hi,

Thanks for your rapid response. Here one exemple of molecule:

chiral.sdf: the molecule has chiral flag;

notchiral.sdf: the same molecule without chiral flag.

 

Thanks for your help,

 

Lionel

4

Hi Lionel,

The next version of Indigo nodes will be saving chirality flag for atoms too. It will be released soon, after being tested.

Thank you for your suggestions!

Best regards,
Mikhail

5

Hi Mikhail,

 

Thanks for your help!

 

Best regards,

Lionel

6

Hi Lionel,

An updated Indigo nodes version from the nightly builds is saving this flag correctly. Thank you for your comment again!

Best regards,
Mikhail

7

Many thanks!

8

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