the Transform methods in RDKit in time!)
Steven Combs
On Thu, Mar 10, 2016 at 12:23 AM, Greg Landrum <greg.land...@gmail.com>
wrote:
> Hi Steven,
>
> On Mon, Mar 7, 2016 at 5:03 PM, Steven Combs <steven.com...@gmail.com>
> wrote:
>
>>
>> I am developer for
reate a bond between the parent atom's
hydrogen to a specific atom on mol2).
Is replaceSubstructs the way to go? I am not exactly sure how to set up the
query for this.
Steven Combs
--
Transform Data into Opportunity.
Acc
on the combine molecule. The steps would look
like this
-use combineMols() for all residues
-use mmFF on the complex
2) Use a hacked version of MCS from here:
http://rdkit.blogspot.com/2013/12/using-allchemconstrainedembed.html
Is there a better way of doing this? I am using the C++ api.
Steven
and that fixed it. Thanks again Paolo!
Steven Combs
On Wed, Apr 27, 2016 at 12:28 PM, Steven Combs <steven.com...@gmail.com>
wrote:
> I will give that a try and let you know!
>
> On Wed, Apr 27, 2016 at 12:20 PM, Paolo Tosco <paolo.to...@unito.it>
> wrote:
>
>&g
while( ! supplier.atEnd() ) {
::RDKit::ROMolOP mol( supplier.next() );
if( mol ) {
mol_vector.push_back( mol );
}
}
}
Regards,
Steven Combs
basic_fragments.sdf
Description: Binary data
---
[CH]1[NH][CH]([C]([H])([H])[CH]([OH])[OH])[CH]([C]([H])([H])[C]([H])([H])[H])[CH]([CH]([OH])[CH]2[CH]([H])[CH]([H])[CH]([H])[CH]([N]([H])[H])[CH]2[H])[CH]1[N]([C]([H])([H])[H])[C]([H])([H])[H]
Steven Combs
tes
Has anyone compiled rdkit into a 32bit shared library dll?
Steven Combs
--
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Hi,
Is there a way to save out reactions in the RD file format specified by the
CTFile format specifications or should I just write out my own format?
Steven Combs
--
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