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rdkit 202503.1-5
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 220,160 kB
  • sloc: cpp: 399,240; python: 77,453; ansic: 25,517; java: 8,173; javascript: 4,005; sql: 2,389; yacc: 1,565; lex: 1,263; cs: 1,081; makefile: 580; xml: 229; fortran: 183; sh: 105

Folder: test_data

d .. (parent)
- - rw-r--r-- 1,204 Issue3238580.1.mol
- - rw-r--r-- 1,486 Issue3238580.2.mol
- - rw-r--r-- 1,486 Issue3238580.3.mol
- - rw-r--r-- 3,431 Issue3483968.mol
- - rw-r--r-- 8,444 atropisomers.sdf
- - rw-r--r-- 1,047 chirality_failure_test.mol
- - rw-r--r-- 9,029 cis_trans_cases.csv
- - rw-r--r-- 208,327 combi_coords.sdf
- - rw-r--r-- 2,087 constrain1.sdf
- - rw-r--r-- 225,825 embedDistOpti.sdf
- - rw-r--r-- 15,596 initCoords.random.sdf
- - rw-r--r-- 7,374 initCoords.sdf
- - rw-r--r-- 1,067 simple_torsion.dg.mol
- - rw-r--r-- 1,067 simple_torsion.etdg.mol
- - rw-r--r-- 1,067 simple_torsion.etkdg.mol
- - rw-r--r-- 1,067 simple_torsion.kdg.mol
- - rw-r--r-- 2,645 simple_torsion.macrocycle.etkdg.mol
- - rw-r--r-- 2,728 simple_torsion.macrocycle.etkdgv3.mol
- - rw-r--r-- 2,645 simple_torsion.macrocycle1.etkdg.mol
- - rw-r--r-- 1,566 simple_torsion.smallring.etkdgv3.mol
- - rw-r--r-- 1,483 torsion.etkdg.v2.mol