Hi,
Has anyone seen or written a protocol that can take smiles strings as in input and convert them to unifac subgroups.
An example would be to input
Ibuprofen CC(C)Cc1ccc(cc1)C(C)C(=O)O
Toluene Cc1ccccc1
and output
'CH3' 3 0
'CH' 1 0
'ACH' 4 5
'ACCH3' 0 1
'ACCH2' 1 0
'ACCH' 1 0
'HCOOH' 1 0
where the first column of numbers represents the ibuprofen subgroups and the second column toluene.
Has anyone seen or written a protocol that can take smiles strings as in input and convert them to unifac subgroups.
An example would be to input
Ibuprofen CC(C)Cc1ccc(cc1)C(C)C(=O)O
Toluene Cc1ccccc1
and output
'CH3' 3 0
'CH' 1 0
'ACH' 4 5
'ACCH3' 0 1
'ACCH2' 1 0
'ACCH' 1 0
'HCOOH' 1 0
where the first column of numbers represents the ibuprofen subgroups and the second column toluene.