Recent changes to feature-requests

tab separated smiles txt file

Damjan Krstajic — Sat, 16 Sep 2006 18:13:29 -0000

mystructure_get_smiles returns smiles and compound-ids
space separated. There is also a need to have output in
tab separated format.

reporting problematic compounds

Damjan Krstajic — Mon, 05 Jun 2006 13:36:26 -0000

In mystructure_set_smiles pairs of compound-ids and
smiles can have one of the following statuses: new
smiles, new ids, old ids and problematic. There is no
action coded if 'problematic' compound appears.
Currently it behaves aas if everything is fine if there
are problematic compounds that haven't been inserted.

mystructure_set_smiles: multiple words for compound-id

Damjan Krstajic — Mon, 05 Jun 2006 13:29:15 -0000

A dataset from cheminformatics.org has compound-ids
with multiple words but all of them were double quoted
and nicely in a csv file. Currently we only store
compound-ids as one word, but we should be able to read
them as one string if they are double quoted.

multiple values for one compound

Damjan Krstajic — Mon, 05 Jun 2006 13:26:43 -0000

Currently there is a constraint that for in set of
property values there can only one property value for
one compound.

Allow storing all experimental results and calculate
average values before calling filtering features.

storing min, max, sd and N together with value

Damjan Krstajic — Mon, 05 Jun 2006 13:24:10 -0000

Store (Value, Sd, N, Min, Max) as property values
instead of just values.