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

lost a quotation mark somewhere along the way

Browse Source
This commit is contained in:
Greg Landrum
2015-08-06 13:09:38 +02:00
parent 3af7aeaaea
commit bae063d050
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

@@ -12,7 +12,7 @@
"c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8]","<regId=keto_phenone_A(11)>"
"[#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6]","<regId=cyano_pyridone_C(11)>"
"[#6]-1(=[#6](-!@[#6]=[#7])-[#16]-[#6](-[#7]-1)=[#8])-[$([F,Cl,Br,I]),$([#7+](:[#6]):[#6])]","<regId=thiaz_ene_C(11)>"
"c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])", <regId=hzone_thiophene_A(11)>"
"c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])])","<regId=hzone_thiophene_A(11)>"
"[!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1","<regId=ene_quin_methide(10)>"
"c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])]","<regId=het_thio_676_A(10)>"
"[#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1","<regId=ene_five_het_G(10)>"
Can't render this file because it contains an unexpected character in line 15 and column 301.