Dear Fleming,
while the methods are different, the CDK does have descriptors for some of
the properties you mention. Some are based on the 3D structure, but not all.
When it comes to interactions, less so. The CDK does not have a lot of
functionality to calculate or map properties onto the
Dear all,
We're looking for methods to encode the 3D-Structure of molecules and
have come across the "VolSurf+" descriptors, used for example in the
publication https://doi.org/10.1016/j.aca.2016.02.014 :
"[We use] VolSurf + version 1.7.0.l [28]. This software uses GRID
force fields [29] to
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