Hello everyone,
I have trouble finding what I want using smarts pattern :
Let's say I have for example these molecules :
smis
=('n2cc1c1n2Cc1c1CC','n2cc1c1n2Cc1c(CC)cc(CCl)cc1','n2cc1c(CC)1n2Cc1c1CC','n2cc1cc(CF)ccc1n2Cc1cc(CC)ccc1CC')
ms = [Chem.MolFromSmiles(x) for x in
Dear Colin,
you might specify the number of implicit Hs that you want on the carbons
of the indazole nucleus, e.g.:
'[#7]1:[#6]:[#6]2:[#6]:[#6]:[#6]:[#6]:[#6]:2:[#7]:1-[#6]-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1'
This would rule out substituted indazoles.
HTH, cheers
p.
On 02/05/18 09:26, Colin
Dear Alexis,
as far as I know, this would be the SMARTS string with recursive pattern:
Dear RDKiters,
I would like to generate the bioisosters of amides from a large list of
structures:
The smarts patterns for the bioisosters of amides I am interested in is:
smarts_path = ['C1=CN=[CH1][CH1]=N1', 'C1=[CH1]N=C[CH1]=N1',
'C1=[CH1]N=[CH1]C=N1', 'OC1=[CH1]C=NO1', 'OC1=NOC=[CH1]1',
Hi All,
I'll like to share with you the availability of the following command line
scripts:
RDKitCalculateMolecularDescriptors.py
RDKitCalculateRMSD.py
RDKitClusterMolecules.py
RDKitCompareMoleculeShapes.py
RDKitConvertFileFormat.py
RDKitDrawMolecules.py
RDKitEnumerateCompoundLibrary.py
Hi Alexis,
If you have substructures with substitutions at a single atom, it tends to
be simpler to use Chem.ReplaceSubstructs to do this. This is, however, not
the case here (or in general for bioisosteric replacement)
The most flexible way to do what you're looking for is to use the RDKit's
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