Sounds great. Might be worth a paragraph or section in the docs? e.g.
"Integration with ChemFP". You can edit directly on Github btw, at
https://github.com/openbabel/documentation/blob/master/Fingerprints/fingerprints.rst
On 10 February 2018 at 01:51, Andrew Dalke <da...@dalkescientific.com>
wrote:
> Hi all,
>
>
> I've just released a package which converts different fingerprint file
> formats from/to chemfp's FPS format.
>
> The programs fs2fps and fps2fs support conversion from/to Open Babel's
> "FastSearch" format.
>
> I don't think there are many people who need this sort of conversion, but
> if you are one, give it a try and let me know.
>
> If you are only working with FastSearch files then you still might be
> interested in using fs2fps to see what's inside of your .fs file, either by
> converting it to an FPS file, or by using the --dump option, which gives
> more details about the header and shows the structure record offset for
> each fingerprint. Here's an example:
>
> % fs2fps --dump ~/databases/chembl_23.fs | head -11
> ** Header from '/Users/dalke/databases/chembl_23.fs'.
> Header length: 284
> #entries: 1727112
> #words/fp: 32 (#bits/fp: 1021)
> Open Babel fingerprint type: 'FP2'
> chemfp fingerprint type: 'OpenBabel-FP2/1'
> datafile filename: 'chembl_23.sdf.gz'
> ** End of header. Start of fingerprint records.
> index offset fingerprint
> 0 0 20000120200a0010402006040c0000
> 0064000000000220c80080104c03104c010000410000488021808002180a
> 000000000020001800200084348082000802010c000c0003200204090000
> 00080000041000017004cb10009340000000010000888012000001004010
> 20000420020029100f8010000900800008010002000300
> 1 978 002281210040006019004600060000
> 0c00010010000201400002000001100400180010128303002320062c3000
> 0c002001020040180080000100000e000800140c000c0000001a85092814
> 001280011e003807501080202082430b00800960840c0000202020010010
> 000002c2020004500c9005000010000074000102000304
>
>
> The code is available from http://dalkescientific.com/
> releases/chemfp_converters-0.9.tar.gz .
>
> The project home page is https://bitbucket.org/dalke/chemfp_converters .
>
> Best regards,
>
> Andrew
> da...@dalkescientific.com
>
>
>
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