Integrating MAYGEN project to structgen package #801
Conversation
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Sorry I have this on the branch locally, the dependance on commons-cli needs to go - also (I have made that change). I also suspect cdk-group isn't needed but need to dig deeper. If you split out the SDF change to a separate PR I can pull that in right away. |
commons-cli dependency was excluded from the pull request. cdk-group is used in class Maygen. |
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This fix isn't quite right since the fields are private there is no way to configure it. Basically to go in to CDK it needs to have an actually API and not some opaque executable invocation. I also really don't like it handling the IO writing, makes sense for a command line - not for a modular API. I just wanted to start working on this now but got sidetracked by stupid xerces issues. |
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It may be added to cdk and improved latter. I think real customers will use a command line application. |
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But the point is we don't currently have any command line :-). So it should just be it's own project. |
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I hope it will be merged soon. |
@johnmay we already had the initial pull request and we formatted that as Egon's recommended. Just to share my thoughts: we can re-open the initial pull request and close this one. Then doing the changes on that clean version. CDK has its own format and that is why I did not wanna do any changes after sharing with you. Rather than doing these changes and asking whether it is correct or not for CDK, with your guidance we can work on the clean version. |
Some many moons ago "we" made the wise decision to not have command line utilities in the main library and removed the CLI wrappers we had at the time (yes, in a long past we did have CLI tools). We should start a project to have these CLI tools again. Besides the MAYGEN CLI tool, we'll have a (SDF, SMILES) file validator, our own |
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Now #811 |
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