Hi,
I cannot solve an issue and would like to ask for an advice.
If there are different map numbers for attachment points for the same
fragment different canonical smiles are generated.
I observed such behavior only for fragments with 3 attachment points.
Below is an example.
I'm looking for a solution/workaround how to produce the "same"
smiles strings irrespectively of mapping that after removal of map
numbers smiles will become identical.
Any advice would be appreciated.
smi = ["ClC1=C([*:1])C(=S)C([*:2])=C([*:3])N1",
"ClC1=C([*:1])C(=S)C([*:3])=C([*:2])N1",
"ClC1=C([*:2])C(=S)C([*:1])=C([*:3])N1",
"ClC1=C([*:2])C(=S)C([*:3])=C([*:1])N1",
"ClC1=C([*:3])C(=S)C([*:1])=C([*:2])N1",
"ClC1=C([*:3])C(=S)C([*:2])=C([*:1])N1"]
for s in smi:
print(Chem.MolToSmiles(Chem.MolFromSmiles(s)))
output:
S=c1c([*:1])c(Cl)[nH]c([*:3])c1[*:2]
S=c1c([*:1])c(Cl)[nH]c([*:2])c1[*:3]
S=c1c([*:1])c([*:3])[nH]c(Cl)c1[*:2]
S=c1c([*:2])c(Cl)[nH]c([*:1])c1[*:3]
S=c1c([*:1])c([*:2])[nH]c(Cl)c1[*:3]
S=c1c([*:2])c([*:1])[nH]c(Cl)c1[*:3]
Kind regards,
Pavel.
------------------------------------------------------------------------------
Check out the vibrant tech community on one of the world's most
engaging tech sites, Slashdot.org! http://sdm.link/slashdot
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
