Just a small comment...
Since Open Babel 2.3.0, it is possible to describe each of the set
bits using the s output option, e.g.
Ah, nice feature.
Then one can build a dictionary of fragment-bit mappings for a given input
set along FP2 generation, including detection of ambiguous mappings.
On 26/01/2011 01:16, Craig A. James wrote:
On 1/25/11 3:33 PM, Andrew Dalke wrote:
On Jan 25, 2011, at 4:01 PM, Pascal Muller wrote:
Using pybel, I would like to generate a smarts with explicit H before
doing a substructure search.
...
scaffoldSmiles = mol.write(can)
scaffoldSmarts =
On Jan 26, 2011, at 11:54 AM, Chris Morley wrote:
As may have been discussed here earlier, maybe this option should output
explicit hydrogen as [H] rather than a hydrogen count on another atom.
SMARTS [CH2] matches a C with exactly two Hs; SMARTS [H]C[H] will match a
carbon with at least
