> PS: I found that if you want to use the non-strict version, you can do this:
>
> from rdkit.Chem import rdMolDescriptors
> rdMolDescriptors.CalcNumRotatableBonds(mol, 0)
>
> (where 0 means NonStrict, 1 means Strict, and -1 means Default.)
>
> I tested this with a molecule containing t-butyl
PS: I found that if you want to use the non-strict version, you can do this:
from rdkit.Chem import rdMolDescriptors
rdMolDescriptors.CalcNumRotatableBonds(mol, 0)
(where 0 means NonStrict, 1 means Strict, and -1 means Default.)
I tested this with a molecule containing t-butyl and got different
This is from lipinski.cpp:
if (strict == NonStrict) {
std::string pattern = "[!$(*#*)&!D1]-&!@[!$(*#*)&!D1]";
pattern_flyweight m(pattern);
return m.get().countMatches(mol);
}
else if (strict==Strict) {
std::string strict_pattern =
I'm using a script in RDKit to grab a bunch of descriptors for QSAR / ML. I
have a particular question about the # of rotatable bonds:
Consider:
from rdkit import Chem
from rdkit.Chem import Descriptors
example = Chem.MolFromSmiles("CN(C(=O)OC(C)(C)C)C(=S)NC(=O)OC(C)(C)C")
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