Hi Christopher, hi all
> I´m certainly in favour for your proposed changes.
> I don´t see a reason for raising the voice against
> the SMI extension stuff?
ok, it is only a proposal, I meant that it could be
better to make possible to parse a database of SMILES
with the Daylight extension *.smi or *.txt.
> Matteo Floris wrote:
> > Hi all
> > I would implement a substructure/exact/similarity
> > search on the c-d-k.org website. I would make a
> > portlet which takes as input a database of smiles
> > a target smiles, and it returns the proper result.
> > About database of smiles, I see that the CDK
> > SMILESWriter and SMILESReader consider "a database
> > SMILES" as a *.txt file with a SMILES in each row.
> > I would suggest to change these files by following
> > Openbabel command called "obgrep", which takes as
> > input a database of SMILES where
> > - extension is *.smi
> > - each row has a SMILES string and can have the
> > of the molecule or an ID.
> > From Molconn manual:
> > "The format of the Daylight SMILES or OELIB SMILES
> > files is the same. Each record of the SMILES
> > which are generally named with the .smi extension,
> > simply a SMILES string followed by the Molecule
> > (space delimited). There is no file termination
> > This file format matches what is supported by the
> > Daylight database software and will be a useful
> > for some sites that have large databases already
> > encoded in this way"
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