François Bérenger

make the hydrophobic space atom centered value per atom and not per heavy atom

2

this is for open babel

branch 1.2 can compile with 4.06.1 and recent opam packages

try reparametrisation to optomize scaffold diversity

4

use Paretto ranking, BM clustering and play with a. A change of the kernel function might also bee needed but this would have a huge impact on performance.

Cf. "Autocorrelation descriptor improvements for QSAR: 2DA_Sign and 3DA_Sign". JCAMD 2016 30:209-217

improve LBVS power via the discretization parameter

1

Cf. le commentaire de CM pendant ma soutenance.

a functor is needed, parameterized by a module providing a tanimoto fun and a molecules list

add an option to ignore hydrogen atoms

1

at least during parsing of MOL2 files there is some work saved already in the branch https://github.com/UnixJunkie/ACPC/tree/no_hydrogens

add a version parameterized by a functor with a distance bound

1

With the regulat functor: only exact distances are used. If the user knows a cheap to compute upper bound, we could exploit that one as often as possible. Inspired by:...

buckets on disk

3

now this makes a lot of sense with the add method having been added (to grow an existing tree)