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Donor and acceptor features are swapped #50

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sverhoeven opened this issue Jan 10, 2018 · 2 comments
Closed

Donor and acceptor features are swapped #50

sverhoeven opened this issue Jan 10, 2018 · 2 comments

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@sverhoeven
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sverhoeven commented Jan 10, 2018 •
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The current pharmacophores database was constructed from sdf files.
The elements in a sdf file map to a pharmacophore feature type.

Sadly, the mapping was swapped. Current incorrect mapping is

  • O element to HACC
  • A element to HDON.

It should be a mapping of

  • Oelement to HDON
  • As element to HACC.

The currently available pharmacophore databases need to be converted. Also the code must be fixed.
@sverhoeven
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The database is in pytables format and it can not be changed in place so a copy/swap script is needed.

@sverhoeven
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Create swap script at https://gist.github.com/sverhoeven/1fdb27c2d0418895101a3eba3274461d

Fixed in https://github.com/3D-e-Chem/kripodb/tree/swap-acceptor-donor branch

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