[Rdkit-devel] Fingerprint Reading

[Nicholas F. <Nic...@ic...>]

Hi All,
I've now got an issue with reading in fingerprints (now that you've helped me write them), I've tried a number of different ways. Currently I've got the fingerprints as a string made up of bits, i.e. "000001000000000000…", although I also had a crack with pickle strings. I think it's a similar issue as I had before, getting to grips with the ptr vs structure but the code I got to compile is,

ExplicitBitVect *fp;
getline(fileNam, bit);
fp= new ExplicitBitVect(bit);

The error I get is,

terminate called throwing an exceptionAbort trap: 6

It's contained by InitFromString which I can find an example of in the RDKit source, but I can't find one for this.
Thanks in advance,
Best,
Nick

The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP.

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