pub_soft/rdkit
3
0
Fork 0
mirror of https://github.com/rdkit/rdkit.git synced 2026-06-03 21:44:30 +08:00
Code Issues Packages Projects Releases Wiki Activity

fix and test issue 3433771

Browse Source
This commit is contained in:
Greg Landrum
2011-11-05 05:51:27 +00:00
parent 76e5b8dd9b
commit 95edea7d09
4 changed files with 28 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
Data/Crippen.txt
View File

@@ -11,7 +11,7 @@ C1 [CH3]C 0.1441 2.503
C1 [CH2](C)C 0.1441 2.503
C2 [CH](C)(C)C 0 2.433
C2 [C](C)(C)(C)C 0 2.433
C2 [CH3][N,O,S,F,Cl,Br,I] -0.2035 2.753
C3 [CH3][N,O,S,F,Cl,Br,I] -0.2035 2.753
C3 [CH2X4][N,O,S,F,Cl,Br,I] -0.2035 2.753
C4 [CH1X4][N,O,S,F,Cl,Br,I] -0.2051 2.731
C4 [CH0X4][N,O,S,F,Cl,Br,I] -0.2051 2.731
@@ -92,7 +92,7 @@ O9 [O]=[CX2]=O -0.1526 0
O10 [O]=[CH]c 0.1129 0.2215
O10 [O]=C([C,c])[a;!#1] 0.1129 0.2215
O10 [O]=C(c)[A;!#1] 0.1129 0.2215
O11 [O]=C([A;!#1;!#6])[A;!#1;!#6] 0.4833 0.389
O11 [O]=C([!#1;!#6])[!#1;!#6] 0.4833 0.389
OS [#8] -0.1188 0.6865
F [#9-0] 0.4202 1.108