Comments (5)
adelenelai
commented on June 26, 2024
1
Hi @javadev , something like the attached (ignore 2nd column). Thanks!
fluorothreanine.txt
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javadev
commented on June 26, 2024
@adelenelai Do you have sample files in SMILES format?
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javadev
commented on June 26, 2024
Implemented #47
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javadev
commented on June 26, 2024
Issue may be closed, I think. The new key -smi, --smiles was added.
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MehmetAzizYirik
commented on June 26, 2024
We released V1.6 with -smi option.
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Related Issues (20)
- Console output for -smi is not working
- There is no generated file for only -o key.
- Add structure filters HOT 1
- Cdk 2.8 was released HOT 2
- Add links in readme ? HOT 2
- Add test for uneven degree sum to recognise early that no structure will be generated HOT 1
- [enhancement] Output only total # structures without generating sdf HOT 1
- generating output sdf HOT 3
- number of threads -> 79 HOT 5
- The number of threads is not as expected.
- SDF generation issue HOT 4
- MAYGEN generates wrong valences HOT 2
- Paralellization, -m, does not work properly in V1.7. HOT 4
- Readme instructions list wrong option HOT 1
- Add an option to filter invalid valences HOT 6
- Option to constraint generation to contain specific substructures HOT 1
- feature suggestion: move version information, add help option HOT 5
- feature suggest: extend export of .sdf
- feature suggestion: extend consideration of stereo chemistry HOT 1
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