, and then remove them
from each fingerprint.
Cheers,
Steve.
*From:* Greg Landrum [mailto:greg.land...@gmail.com]
*Sent:* 04 June 2014 04:40
*To:* Stephen O'hagan
*Cc:* rdkit-discuss@lists.sourceforge.net
*Subject:* Re: [Rdkit-discuss] remove redundant bits from bitvector
OK, thanks for this – I’ll have a go and see it works for me.
Cheers,
Steve.
From: Greg Landrum [mailto:greg.land...@gmail.com]
Sent: 13 June 2014 13:23
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] remove redundant bits from bitvector fingerprints
hmm
...@gmail.com]
Sent: 04 June 2014 04:40
To: Stephen O'hagan
Cc: rdkit-discuss@lists.sourceforge.net
Subject: Re: [Rdkit-discuss] remove redundant bits from bitvector fingerprints
Hi Steve,
On Tue, Jun 3, 2014 at 2:08 PM, Stephen O'hagan
soha...@manchester.ac.ukmailto:soha...@manchester.ac.uk wrote:
I have
I have a fragment of code generating fingerprints for a long list of molecules
(length ~ 1000)
for index in range(0,len(smi)):
smiles=smi[index]
mol=Chem.MolFromSmiles(smiles)
AllChem.EmbedMolecule(mol)
AllChem.UFFOptimizeMolecule(mol)
dm = Chem.Get3DDistanceMatrix(mol)
fp =
Hi Steve,
On Tue, Jun 3, 2014 at 2:08 PM, Stephen O'hagan soha...@manchester.ac.uk
wrote:
I have a fragment of code generating fingerprints for a long list of
molecules (length ~ 1000)
for index in range(0,len(smi)):
smiles=smi[index]
mol=Chem.MolFromSmiles(smiles)
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