Rajarshi Guha
Rajarshi Guha
Just found out that if the SMI file contains ``` CN1C=NC2=C1C(=O)N(C(=O)N2C)C caffiene ``` Avogadro crashes. But if the molecule title is dropped it does not. But the above is a...
One possibility is to look at supporting the chemfp binary format, which allows for impressively high speed I/O
If you try it out at https://www.simolecule.com/cdkdepict/depict.html, the supplied SMARTS pattern does match the the molecule. However, I agree that we should fix the function to use SMARTSPattern On Sun,...
Can you provide a reproducible example?
you could try doing mol[[1]] (Its probably coming in as a list) On Thu, May 2, 2024 at 7:55 AM zachcp ***@***.***> wrote: > Can you show me how you...
What is the SMILES string? And does this fail with the latest version from Github? On Wed, Jun 30, 2021 at 11:07 PM Garima ***@***.***> wrote: > am trying to...
What is the error? Sent from my iPhone > On Jul 2, 2021, at 7:58 PM, Garima ***@***.***> wrote: > > > SMILES is a column name in a...
What is the SMILES you're trying to parse? On Fri, Jul 2, 2021 at 8:22 PM Garima ***@***.***> wrote: > mols2 class(mols2) > [1] "jobjRef" > attr(,"package") > [1] "rJava"...
The following works for me on OS X (10.15.7), R 4.0.2 > m view.molecule.2d(m) > set.atom.types(mol=m) > get.volume(m) [1] 60.44441 On Fri, Jul 2, 2021 at 8:22 PM Garima ***@***.***>...
So, yes, this is a pain, but also a bit surprising. I had thought that the SMARTS parser would have performed the necessary configuration, but apparently not. ``` library(rcdk) m1