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df609d45f80032bc64b9461dbab595db4eed2b9d
rdkit/Code/GraphMol/DistGeomHelpers/test_data/initCoords.random.sdf
Francois Berenger 7ec8ec0bb9 Vdv radii from blue obelisk (#2154) 
* updated atomic radii to follow the Blue Obelisk Data Repository

Ubuntu package bodr version 10-1; radii are from file
/usr/share/bodr/elements.xml

* typo

* use 2.0 as default VDW radius instead of 1.7

for elements missing from the Blue Obelisk Data Repository

* Document the atomic_data

* update expected test results

* update java tests

* allow a bit more slop when comparing confs

For cross-platform stability
2019-05-29 09:23:27 +02:00

421 lines
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RDKit 3D
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RDKit 3D
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RDKit 3D
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RDKit 3D
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RDKit 3D
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RDKit 3D
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RDKit 3D
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$$$$
RDKit 3D
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$$$$
RDKit 3D
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$$$$
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