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
gt; *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
> fingerprints
>
>
>
> Hi Steve,
>
>
>
...@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
mailto:soha...@manchester.ac.uk>> wrote:
I have a
Hi Steve,
On Tue, Jun 3, 2014 at 2:08 PM, Stephen O'hagan
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)
>
> AllChem.Embe
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 = Gene
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