>> I have seen in previous posts to this mailing list that
>> pybel.readstring("smi", "CCO").draw() would do the job for ethanol.
>>
>> My questions are:
>> Which is the algorithms that works beyind the scenes? depict?
>
> The ab-initio 2D coordinates are generated by the MCDL algorithm by Trepalin
> and Gakh.
Uh, actually Pybel has had the 2D depiction using OASA, even in the 2.2 stable
releases of Open Babel.
http://bkchem.zirael.org/oasa_en.html
The current developmental code uses the MCDL algorithm, but Pybel has not yet
been updated.
>> Which is the legal status of the algorithm?
>> I mean, is it free or is some kind of licence required?
It's GPL, as Craig noted. This is also true of OASA.
>> In which language is the algorithm written?
>
> C++, but I believe the original was written in Java, and is probably still
> available in that form.
Actually OASA and Pybel use Python. But as Craig noted, there are several open
source depiction algorithms, and Noel had an excellent "face-off." I also
believe most of the depiction methods are available through the Python Cinfony
package (via OB).
If you're willing to handle current developmental code, as Craig noted, Open
Babel v2.3 will have 2D depiction implemented in C++. I believe Craig uses it
routinely, so he can comment on the performance and quality of results.
Cheers,
-Geoff
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