On 01/06/2010 13:25, bxiong wrote: > Dear all: > I want to calculate the fingerprint of a mol using the default FP2 > algorithm and output it as a string contains only 0 (means not set) or 1 > (means set on). through cehck the c++ source code, I get lost in those > functions. And could not find a function to convert folded fingerprint > to such 01 string. could you tell me how to do it in python script?
The fpt output format can output in this form (plus some other data). In the development code (but not in v2.2.3) there is an option you can set to suppress this extra data. Chris ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
