Comments (5)
MehmetAzizYirik
commented on June 26, 2024
1
@jincho1 Thanks a lot Jin for the explanation. We will look at why you got that 79 in your output, although we dont get such an output when we test.
We will look at the SDF issue in the multithread mode. Please, for now, run MAYGEN in single-thread mode, so without -m option in default.
@javadev Valentyn, please take a look at the SDF issue as soon as possible.
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javadev
commented on June 26, 2024
1
@MehmetAzizYirik I prepared a fix #49
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javadev
commented on June 26, 2024
We may collect the molecule block and write it once not line by line. It may help.
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javadev
commented on June 26, 2024
@jincho1 the new issue was created for the wrong number of threads in sequence mode #50
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MehmetAzizYirik
commented on June 26, 2024
@jincho1 we already solved the issue regarding the number of threads and it is merged. Also the SDF generation issue is solved and merged to the main branch. It will be included in the future release.
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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] MAYGEN output as SMILES HOT 5
- [enhancement] Output only total # structures without generating sdf HOT 1
- generating output sdf HOT 3
- 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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