Re: [Rdkit-discuss] HashedMorgan Fingerprint function for RDKit database cartridge

2016-09-05 Thread Greg Landrum
Hi, A (mostly complete) list of functions available in the cartridge is here: http://rdkit.org/docs/Cartridge.html#functions There isn't a particularly good match for GetHashedMorganFingerprint(), which returns a count-based fingerprint of a particular length. The best you can do is morgan_fp(),

[Rdkit-discuss] HashedMorgan Fingerprint function for RDKit database cartridge

2016-09-05 Thread Antonio Peón López
Hi, I have no idea how to run the function for hashedMorganfingenprint (AllChem.GetHashedMorganFingerprint(ml, radius=2, nBits = 2048)) with RDKit database cartridge. Thanks in advance. Best, Smith