Dear all,
I’ve just tried to build simple GUI in Xcode using rdkit libraries.
Unfortunately I’ve got link errors. I tried to use homebrew installed version,
also compiled sources from github by myself. Any idea?
PS
Python bindings work perfectly on my computer.
If I don’ include MolDrowing.h
My 2p worth:
I am not a big fan of outright replacing the NumRotatableBonds
implementation (option 2). This is quite a popular descriptor which is
used in many ways (e.g. QSAR models, conformer generation, property
calculation, etc.). IF we are lucky (or skilful, or have had enough time),
we
Hi,
I favour option 1 but not strongly over option 3. Option 2 is cleanest but
I think the cost to users that expect the existing behaviour is too high. I
don't see much difference in the confusion levels between:
numRotatableBonds() vs numStrictRotatableBonds()
and
numRotatableBonds() vs
Hi,
I would also go for the second option (i.e. replace the current SMART): I
also see it as a bug fix. What you could do is to highlight in the release
notes or somewhere else the call one would have to do to mimic the behavior
of previous releases:
Lipinski.RotatableBondSmarts =
Hi,
I need to process large, compressed SDF file. I was planning to use
SDMolSupplier but there is a problem:
1. I can't just pass a file name, as this is compressed file and if I
understand, SDMolSupplier doesn't support compressed files.
2. I can't read a file to string and then call setData()
Example from tutorial:
import gzip inf = gzip.open('data/actives_5ht3.sdf.gz') gzsuppl =
Chem.ForwardSDMolSupplier(inf) ms = [x for x in gzsuppl if x is not
None] len(ms)180
pozdrawiam
Adrian Jasiński
2014-01-31 Michał Nowotka mmm...@gmail.com:
Hi,
I need to process large,
I'm sorry I've overlooked this. Thank you for help.
On Fri, Jan 31, 2014 at 2:58 PM, Adrian Jasiński
jasinski.adr...@gmail.com wrote:
Example from tutorial:
import gzip
inf = gzip.open('data/actives_5ht3.sdf.gz')
gzsuppl = Chem.ForwardSDMolSupplier(inf)
ms = [x for x in gzsuppl if x is not
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