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Currently, canonical SMILES are being used to ...
- split the training set into cross-validation folds (create_training_sets.py)
- tabulate the frequency with which unique molecules appear in any …
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- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1
Operating system and version: windows 10
I am looking for an example on how to pass input or output convers…
dln22 updated
3 years ago
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- [ ] Data Export - check completion and duplication
- [x] Decide how to structure the data - one vs multiple projects
- [x] Provide authors - full names
- [x] Provide citation
- [x] Provide licen…
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Right now, the list of formats that the OpenEye toolkit supports reading is very inclusive:
```
_toolkit_file_read_formats = [
'CAN', 'CDX', 'CSV', 'FASTA', 'INCHI', 'INCHIKEY', 'ISM'…
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@egonw are there any bulk SMILES, InChI, or SDF loading operations in bacting that are exposed by pybacting that would be nice to wrap inside this library for full loading of ChEMBL? On the readme, yo…
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**New term details**
For us to assess a new term request we require the following details:
```
Term name - set of labeled atoms in isotopologue
Structured comment name - isotopolog_atom_pos
Defin…
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If I look at http://live.dbpedia.org/page/Azulene I do not see the extracted InChI, CAS registry number, nor PubChem compound ID. What is the reason here?
(Is it possible to run the extractor on a si…
egonw updated
2 years ago
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Does someone have a clue for such compilation failure on fedora 30?
# cmake .. -DRUN_SWIG=on -DPYTHON_BINDINGS=on -DBUILD_GUI=on
-- The C compiler identification is GNU 9.1.1
-- The CXX compile…
Vcald updated
5 months ago
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- [ ] 'MolecularFormula'
- [ ] 'MolecularWeight'
- [x] ''CanonicalSMILES'
- [ ] 'IsomericSMILES'
- [x] 'InChI'
- [x] 'InChIKey',
- [ ] 'IUPACName',
- [x] 'XLogP',
- [ ] 'ExactMass',
- [ ]…
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_Scenario 1_
**Steps to Reproduce**
1. Launch Ketcher
2. Create arrow with Reaction Arrow Tool
3. Click Save As
4. Choose InChi format in the opened window
**Expected behavior**
Identical e…