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I tested SMARTS load/save using next code:
def test_smarts(smarts_in) print(smarts_in) qmol = indigo.loadSmarts(smarts_in) print(qmol.smarts())
and found next issues:
"!#1"
Next SMARTS converted into incompatible value:
"*"
"[r]"
"[x]"
"[r0]"
"[r2]"
"[!#1;]"
"[+0]"
"[!C]"
[!#1;!#6;A]
"[!*]"
"[#1]"
"c@c"
"[#6;a][#6;a]"
Next SMARTS caused save errors:
"[R]"
"[R0]"
"[x0]"
"[R3]"
"[v]"
Also next bugs:
"c/c"
"[#6;a]-[#6;a]"
[#9]/[#6]=[#6]/[#17]
[!C]
[!#6;A]
The text was updated successfully, but these errors were encountered:
#1282 SMARTS load/save errors in Indigo. (#1284)
229868c
Co-authored-by: Aliaksandr Dziarkach <[email protected]>
AliaksandrDziarkach
Successfully merging a pull request may close this issue.
I tested SMARTS load/save using next code:
and found next issues:
"!#1"
which is wrong."!#1"
should not be added.Next SMARTS converted into incompatible value:
"*"
converted into"!#1"
"[r]"
converted into"[x]"
,"[r0]"
and"[r2]"
converted into"[!#1;]"
"[+0]"
converted into"[!#1;]"
"[!C]"
converted into[!#1;!#6;A]
"[!*]"
converted into"[#1]"
"c@c"
converted to"[#6;a][#6;a]"
Next SMARTS caused save errors:
"[R]"
converted into"[x]"
,"[R0]"
to"[x0]"
."[R3]"
cause error "SMILES saver: Unknown atom attribute 17""[v]"
cause error "SMILES saver: Unknown atom attribute 12"Also next bugs:
"c/c"
to"[#6;a]-[#6;a]"
. But[#9]/[#6]=[#6]/[#17]
not converted.[!C]
converted into[!#6;A]
which is wrong. Same for other "organic subset" atoms.The text was updated successfully, but these errors were encountered: