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Dear all,
- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: Open Babel 3.0.0 -- Mar 11 2020 -- 11:52:36
Operating…
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Hello, When i execute command plumed driver --mf_pdb traj.pdb with plumed_ex2.dat file and I encounter error with in pca part:
DRIVER: Found molfile format trajectory pdb with name traj.pdb
PLUMED: …
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:-) GROMACS - gmx mdrun, 2022.4-plumed_2.9.0_dev (-:
Executable: /home/sydong/gromacs/bin/gmx_mpi
Data prefix: /home/sydong/gromacs
Working dir: /home/sydong/work/plumed_data/ma…
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Hi,
I am trying to use `org.helm.notation2.tools.SequenceConverter.getNucleotideSequenceFromNotation()` with a new monomer, e.g. `[m5c]` in `"RNA1{R(U)P.R(T)P.R(G)P.R(C)P.R([m5C])}$$$$V2.0"`.
I …
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hi Partridge,
How do I load a smiles string? I followed this git hub issue: [link](https://github.com/partridgejiang/Kekule.js/issues/250)
```javascript
Kekule.OpenBabel.enable(() => {
…
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I'd like to be able to add custom top toolbar icon, which could be linked with certain functionality, preferably custom script.
Currently it looks like I'm only able to toggle on/off the preselected…
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http://chemwiki.scc.kit.edu/main/mediawiki/Molecule:100508
I wanted to midify the structure of BIH as it looks a bit odd (older version of ketcher) and Laura added it to a publication page where it…
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Currently `MolFile` already has also rudimentary support for files in SDF format. However, there is no support for
- multi-entry SDF files
- metadata in SDF files
A new `SDFile` class should be…
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For the 1.0 release all previously deprecated functionality can be removed. They should be identifiable in the code base via a `DEPRECATED` in the docstring or a `DeprecationWarning` that is raised.
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I am comparing the MoNA record at http://mona.fiehnlab.ucdavis.edu/spectra/display/BSU00002 with the MassBank record at https://massbank.eu/MassBank/RecordDisplay.jsp?id=BSU00002
I see stereochem i…