Thursday, 18 February 2010

MolPaint

molpaint - the MMsINC molecular paint tool, based on DINGO.
Pubblicato da a

3 comments:

  1. Dmitry Pavlov24 February 2010 at 18:22

    Hello Matteo,

    Thank you very much for promoting Dingo and basing your web tool on it.

    I noticed that you treat space-separated SMILES as multiple SMILES; this can lead to errors in case of SMILES that indeed contain a space, like the following with a radical:

    C |^1:0|

    or stereo-groups:

    C[C@H](O)[C@H](C)[C@@H](C)[C@H](C)Cl |o1:1,3,&1:5,7|


    With best regards,

    Dmitry

    ReplyDelete
  2. Matteo Floris24 February 2010 at 23:59

    Thanks Dmitry for your suggestion, we'll try to solve this bug! Thanks again!

    ReplyDelete
  3. Siringão5 April 2010 at 01:31

    Hi Dimitry, sorry for the late. You can now surround these types of input by quotes. best regards

    Gianfranco

    ReplyDelete

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