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Write V3000 SDfile for more than 999 atoms - #294

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cm-beilstein wants to merge 12 commits into

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fix/75-sdf-large-v3000

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Write V3000 SDfile for more than 999 atoms#294
cm-beilstein wants to merge 12 commits into
devfrom
fix/75-sdf-large-v3000

Commits on Oct 26, 2026
- Add failing test for V3000 output of large SDfiles
  
  cm-beilstein
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  claude
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  5a422f7
- Write V3000 SDfile for more than 999 atoms
  
  cm-beilstein
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  08aa8e9
- Add tests for valid V3000 output of large SDfiles
  
  cm-beilstein
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  f573d08
- Write V2000-free V3000 for aliases and polymers
  
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  da77014
- Add test for V3000 MASS of an isotopic atom
  
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  f056311
- Compute V3000 MASS as the V2000 writer does
  
  cm-beilstein
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  60897b0
- Add test for 2D stereo of implicit D in V3000
  
  cm-beilstein
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  da80c2b
- Offset explicit D/T atoms in V3000 output
  
  cm-beilstein
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  13613f4
- Add test for V3000 output above 999 bonds
  
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  6e95b08
- Add test for D placement at a balanced centre
  
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  2e3bd3a
- Keep explicit D/T off bonds at balanced centres
  
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  9b7b05a
Commits on Oct 30, 2026
- V3000 output: address review findings on bonds, Sgroups, labels, D/T placement
  
  cm-beilstein
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  f3e5428