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theochem / B3clf

Predictors for Blood-Brain Barrier Permeability with resampling strategies based on B3DB database.
GNU General Public License v3.0
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padelpy未能适配B3clf中新增的参数 #20

Closed ShallCanyon closed 2 years ago

ShallCanyon commented 2 years ago

目前的main分支，新增了参数-time_per_mol，但在运行时padelpy的from_sdf函数没有对应的新参数maxruntime，请问是否为padelpy版本(0.1.11)的问题 image 运行的是自带的/test/test_SMILES.csv

FanwangM commented 2 years ago

Thank you for your interest in our package.

The current version of padel is missing with the feature of controlling the running time and the related PR is pending. I would guess that the next release would resolve this problem, https://github.com/ecrl/padelpy/pull/35. A temporary solution is to install padelpy with source codes from https://github.com/fwmeng88/padelpy/tree/timeout.

I am going to close this issue. But if you have any problems, please feel free to open a new post in https://github.com/theochem/B3clf/discussions under the category of Q&A. Thanks.

@ShallCanyon

FanwangM commented 2 years ago

BTW, maybe writing in English can be a better option as I am the only one in the international team for painting the B3clf package. This would allow more people on board to help. Thanks. @ShallCanyon