I have a database which contains these three molecules.
N[C@H](Cc1ccc(B(O)O)cc1)C(=O)O
N[C@@H](Cc1ccc(B(O)O)cc1)C(=O)O
NC(Cc1ccc(B(O)O)cc1)C(=O)O
It seems that the exact search does not respect the rdkit.do_chiral_sss
# select * from rdk.mols where m@=
I'm trying to understand how to set the rdkit.do_chiral_sss in Java.
I would like to call RD Kit structure search from a Java application. However
the way RD Kit depends upon setting some values in Postgresql via SET seems to
be hard to do using JDBC. I am using JBoss Wildfly to host the
Great, thank you! Btw, does RDKit offer any scalar vector similarity
functions apart from the bit vector similarities?
On Thu, 14 Nov 2019 at 16:48, Greg Landrum wrote:
> Yep, that's about 7x faster than what I came up with.
> Thanks Maciek!
>
> -greg
>
>
> On Thu, Nov 14, 2019 at 4:35 PM
Yep, that's about 7x faster than what I came up with.
Thanks Maciek!
-greg
On Thu, Nov 14, 2019 at 4:35 PM Maciek Wójcikowski
wrote:
> Hi Thomas,
>
> You could also use SetBitsFromList() method:
>
>> bv.SetBitsFromList(np.where(ar)[0].tolist())
>>
>
>
> Pozdrawiam, | Best regards,
>
Hi Thomas,
You could also use SetBitsFromList() method:
> bv.SetBitsFromList(np.where(ar)[0].tolist())
>
Pozdrawiam, | Best regards,
Maciek Wójcikowski
mac...@wojcikowski.pl
czw., 14 lis 2019 o 16:28 Greg Landrum napisał(a):
> Hi Thomas,
>
> There may be more efficient ways to do
Hi Thomas,
There may be more efficient ways to do this, but here's something that
works (and isn't the slowest thing I came up with):
def np_to_bv(fv):
bv = DataStructs.ExplicitBitVect(len(fv))
for i,v in enumerate(fv):
if v:
bv.SetBit(i)
return bv
-greg
On Thu,
Greetings,
I am opening this old thread again for someone to answer my initial
question this time, which was "How do I convert numpy.ndarray objects to
rdkit.DataStructs.ExplicitBitVect objects?". At the time I asked
the question I circumvented the problem by calculating Tanimoto
similarities
7 matches
Mail list logo
