1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
|
*** Wiggly bonds ***
CC(O)(N)C |w:1,r|
False
*** Chrial ***
C[C@@](S)(O)N
True
*** Not chrial ***
C[C@@](S)(O)N |&1:1,r|
False
*** Relative save/load ***
C[C@@](S)(O)N |&1:1,r|
C[C@](N)(O)S |&1:1,r|
*** Either cis-trans ***
CC=CN
CC=CN
C/C=C/N
C/C=C\N
*** Aromatic cis-trans ***
O=CC=C1N=c2c(cccc2)=N1
O=CC=C1N=c2ccccc2=N1
CN=c1c(=N/C=C\C=O)cccc1
CN=c1ccccc1=N/C=C\C=O
ON=c1c(=NO)c(=O)c2c(cccc2)c1=O
ON=c1c(=NO)c(=O)c2ccccc2c1=O
*** Closing with cis-trans constraint ***
CCSc1nc2OC=Nc3c(-c2nn1)cccc3
CCSc1nc2OC=Nc3c(-c2nn1)cccc3
*** Atom lists ***
[#6,#7,#8]c1nc2ccccc2n1
SMILES saver: atom list can be used only with smarts_mode
[C,N,O]c1nc2ccccc2n1
SMILES saver: atom list can be used only with smarts_mode
[c,n,o]c1nc2ccccc2n1
SMILES saver: undefined atom number
C1=CC=CC2=C1N=C(N2)[*;#6,#7,#8]
SMILES saver: atom list can be used only with smarts_mode
C1=CC=CC2=C1N=C(N2)[*;C,N,O]
SMILES saver: atom list can be used only with smarts_mode
C1=CC=CC2=C1N=C(N2)[*;c,n,o]
SMILES saver: undefined atom number
|
