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Molecules from CDXML Parser have inverted, unrealistic atomic coordinates #6461

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greglandrum opened this issue Jun 14, 2023 · 0 comments · Fixed by #6463
Closed

Molecules from CDXML Parser have inverted, unrealistic atomic coordinates #6461

greglandrum opened this issue Jun 14, 2023 · 0 comments · Fixed by #6463

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@greglandrum
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First the illustration. Here's a simple molecule in Chemdraw:
image
This is what it looks like if you read that CDXML into the RDKit:
image

There are two things going on here:

  1. The coordinates are all much too large
  2. The coordinate system is inverted: y increases from top to bottom instead of bottom to top

Configuration (please complete the following information):

  • RDKit version: release and master
  • OS: all
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