Comments (3)
@jincho1 Thanks for raising the issue. A small change in the version 1.5 caused the problem. Please try with V1.5 again. The jar file is updated.
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Thank you! I have another question regarding the output, "C2OH4 3 .015 79". What does the number 79 represent? Is it the number of threads used? Using -m argument seems to change that number, but it doesn't match the number specified.
Thanks in advance,
Jin
from maygen.
@jincho1 Thanks for the comment Jin! I updated the readme and the jar file for the tsv. Yes, the 4th column is for the number of threads.
When I run the same formula on my windows machine and in our cluster, Linux, I got 3 for the number of threads. "C2OH4 3 .017 3". I did not get an output with 79. So I need more information for the issue you faced to be able to understand why you got such an output. Can you please open a new issue for that and give us more information about how you run the MAYGEN-1.5.jar file? Did you download the jar file or build the maven project yourself ? But in any case, the jar was built and released based on the latest src code we have in the repository.
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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
- 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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