Re: [Open Babel] fastsearch <-> chemfp converter

[Noel O'Boyle]

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 
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   2120200a0010402006040c
> 00640220c80080104c03104c0141488021808002180a
> 0020001800200084348082000802010c000c000320020409
> 000804117004cb1000934188801201004010
> 2420020029100f80190088010002000300
> 1   978 00228121004000601900460006
> 0c00010012014201100400180010128303002320062c3000
> 0c0020010200401800810e000800140c000c001a85092814
> 001280011e003807501080202082430b00800960840c202020010010
> 02c2020004500c90051074000102000304
>
>
> 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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[Open Babel] fastsearch <-> chemfp converter

[Andrew Dalke]

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   
2120200a0010402006040c00640220c80080104c03104c0141488021808002180a0020001800200084348082000802010c000c000320020409000804117004cb10009341888012010040102420020029100f80190088010002000300
1   978 
002281210040006019004600060c00010012014201100400180010128303002320062c3c0020010200401800810e000800140c000c001a85092814001280011e003807501080202082430b00800960840c20202001001002c2020004500c90051074000102000304


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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