chemical_checker issueshttps://gitlabsbnb.irbbarcelona.org/packages/chemical_checker/-/issues2022-02-15T17:45:35Zhttps://gitlabsbnb.irbbarcelona.org/packages/chemical_checker/-/issues/147notebooks2022-02-15T17:45:35ZMartino BertoninotebooksThe notebook folder contains old, not supported examples.
We should replace them with some explanatory examples on the line of the protocol paper.
* [ ] Add a new non-competing dataset (i.e. the data is not directly related to any exist...The notebook folder contains old, not supported examples.
We should replace them with some explanatory examples on the line of the protocol paper.
* [ ] Add a new non-competing dataset (i.e. the data is not directly related to any existing CC space, e.g. M1.001)
* [ ] Add a new competing dataset (i.e. the raw data input is the same as other dataset difference is in the processing, e.g. D1.002)
* [ ] Property prediction: supervised learning inspired by MoleculeNet TDIcommons or other
* [ ] 2D projections of small compound collections, Neighbor identification, enrichment analysis?
* [ ] Signature reversion of Alzheimer's-related traits?
* [ ] Signature mimicking of bio-drugs?Martino BertoniMartino Bertonihttps://gitlabsbnb.irbbarcelona.org/packages/chemical_checker/-/issues/153sign4 train-test split2022-02-24T10:37:43ZMartino Bertonisign4 train-test splitAt the moment we are not saving which molecule goes to train and test, making a fair comparison to other approach difficult.
We need a splitter class which is also able to perform both random and scaffold splits.At the moment we are not saving which molecule goes to train and test, making a fair comparison to other approach difficult.
We need a splitter class which is also able to perform both random and scaffold splits.Martino BertoniMartino Bertonihttps://gitlabsbnb.irbbarcelona.org/packages/chemical_checker/-/issues/154Verify Chemical Checker API2022-05-19T15:39:05ZMartina LocatelliVerify Chemical Checker APIStress test CC API:
https://chemicalchecker.com/api/db/getSignature/<CC SPACE e.g. A1>/<INCHIKEYS SEPARATED BY COMMA>
Possible memory leak which causes the web server to get down.Stress test CC API:
https://chemicalchecker.com/api/db/getSignature/<CC SPACE e.g. A1>/<INCHIKEYS SEPARATED BY COMMA>
Possible memory leak which causes the web server to get down.Martina LocatelliMartina Locatelli