Dear Peter,
thank you for your reply.
That might work for me, I'll look into it.
As a side note, if I convert the Mol into RWMol, I don't get the warning
anymore (but then I cannot read the molecules anymore...)
Cheers,
Jose Manuel
On 15.02.19 17:14, Peter St. John wrote:
you might be
you might be better off not storing the molecule RDkit objects themselves
in the hdf file; but rather some other representation of the molecule. If
you need 3D atom coordinates, you could call MolToMolBlock() on each of the
rdkit mols, and then MolFromMolBlock later to regenerate them. If you
Hi all,
I am working on some molecules in a pandas DataFrame and have to export
them to a hdf file.
This works just fine but I get a warning about Performance due to mixed
types. (1)
Why are RDKIT Mol objects causing this warning in the first place? Am I
doing something wrong?
Please
Nils is absolutely correct about the Daylight fingerprint.
For the RDKit fingerprint there is (still) no official citation.
-greg
On Fri, Feb 15, 2019 at 1:21 PM Nils Weskamp wrote:
> Dear Mario,
>
> for the original Daylight fingerprints, I would cite the "Daylight Theory
> Manual" at
>
>
Dear Mario,
for the original Daylight fingerprints, I would cite the "Daylight Theory
Manual" at
http://www.daylight.com/dayhtml/doc/theory/
Best,
Nils
On Fri, Feb 15, 2019 at 11:48 AM Mario Lovrić
wrote:
> Dear all,
>
> I am looking for the original citation of the RDKit fingerprint.
>
>
Dear all,
I am looking for the original citation of the RDKit fingerprint.
The documentation says:
RDKit a Daylight-like fingerprint based on hashing molecular subgraphs
Is there a literature source?
The Daylight website didn't make it clear.
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