istry,
School of Pharmacy & Technology Management,
SVKM's NMIMS,
Mukesh Patel Technology Park
Babulde, Bank of Tapi River,
Mumbai-Agra Road,
Shirpur, Dist. Dhule -425405
India.
Email: vaibhav.di...@nmims.edu
www.nmims.edu
http://pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibh
Hi
All,
I tried the following
babel -igamin xyz.out -igamin xyz.
i
np -f 22
babel -igamin xyz.out -igamin xyz.inp -f 22
-I 22
but got the same message in the use of both commands
0 molecules converted
2 audit log messages
Where I can find these message?
I thought that this
/pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibhav-dixit/
+91-7709129400.
http://scholar.google.co.in/citations?user=X876BKcJ&hl=en&oi=sra
Please consider the environment before printing this e-mail
VKM's NMIMS,
Mukesh Patel Technology Park
Babulde, Bank of Tapi River,
Mumbai-Agra Road,
Shirpur, Dist. Dhule -425405
India.
Email: vaibhav.di...@nmims.edu
www.nmims.edu
http://pharmacy-shirpur.nmims.edu/faculty-and-research/faculty/dr-vaibhav-dixit/
+91-7709129400.
http://scholar.google.co.in
2, Mob. No. +91-7709129400,
Email: vaibhav.di...@pilani.bits-pilani.ac.in, vaibhavadi...@gmail.com
http://www.bits-pilani.ac.in/pilani/vaibhavdixit/profile
https://www.linkedin.com/in/vaibhav-dixit-b1a07a39/
ORCID ID: https://orcid.org/-0003-4015-2941
http://scholar.google.co.in/citations?user=X876BK
, Sep 10, 2019 at 6:22 PM Noel O'Boyle wrote:
> Can you provide a single example of a molecule that it misses? We can then
> try to explain why or work out a solution.
>
> Regards,
> - Noel
>
> On Tue, 10 Sep 2019 at 13:33, Vaibhav Dixit
> wrote:
>
>> Dear Open
abel myfile.sdf -s"*~[#6][OH1]" sim-alcohol.smi
>
>
>
> This web resource and reference articles (under About link) might also
> help with creating SMARTS queries:
>
>
>
> https://smartsview.zbh.uni-hamburg.de/
>
>
>
> Vin
>
>
>
> *From:* V
A follow-up question,
Is it possible to extract coordinates (xyz) from these O, N atoms which are
attached to one/two Hs using babel (lets say from a mol2/sdf file)? Or I
need to use rdkit or custom python scripts for such tasks?
thanks a lot.
On Thu, Sep 12, 2019 at 11:14 AM Vaibhav Dixit
the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
AND
Assistant Professor,
Department of Pharmacy,
▄
Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, st
▄▄▄
Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
India.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
Email: vaibhav.di...@pilani.bits-pilani.ac.in, vaibhavadi...@gmail.com
http://www.bits-pilani.ac.in/pilani/v
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