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

update another PAINS

Browse Source
This commit is contained in:
Greg Landrum
2015-08-04 13:24:55 +02:00
parent bf74c50716
commit b4151e421c
1 changed files with 1 additions and 1 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
Data/Pains/wehi_pains.csv
View File

@@ -215,7 +215,7 @@
"[#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&!#1])-c:1:c:c:c:c:c:1-[#7]-2","<regId=imine_one_fives_C(2)>"
"c:1:c:c:c:c:c:1-[#6](=[#8])-[#7](-[#1])-[#7]=[#6]-3-c:2:c:c:c:c:c:2-c:4:c:c:c:c:c-3:4","<regId=keto_phenone_zone_A(2)>"
"c:1:c(:c:c:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=!@[#6](-[#1])-[#6](-[#1])=[#6]-[#6]=@[#7]-c:2:c:c:c:c:c:2","<regId=dyes7A(2)>"
"[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2)-[*])~[#6]:[#6]","<regId=het_pyridiniums_B(2)>"
"[#6]:1:2:[!#1]:[#7+](:[!#1]:[#6;!H0,$([#6]-[*])](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2))~[#6]:[#6]","<regId=het_pyridiniums_B(2)>"
"[#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8]","<regId=het_5_D(2)>"
"c:1:c:c:c(:c:c:1-[#7](-[#1])-c2nc(c(-[#1])s2)-c:3:c:c:c(:c:c:3)-[#6](-[#1])(-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#8]-[#1]","<regId=thiazole_amine_H(1)>"
"[#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6]","<regId=thiazole_amine_I(1)>"
Can't render this file because it contains an unexpected character in line 15 and column 301.