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Protein_ligand graph support & junction tree feature

4

#### Reference Issues/PRs #### What does this implement/fix? Explain your changes Issue #162 a preliminary version of implementation, comments not edited, a couple of points need to be discussed including...

@futianfan @kexinhuang12345 needs further review (dataloade and oracle only tested on local machine, needs to check after data is hosted on the remote server before merge)

logger not available to use

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Dear authors, Thanks for making the code public and maintaining it nicely! I found the logger package is no longer available from your lab.

Tuning parameters (min_support, min_conf, min_lift) in other datasets

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Thanks for the great library! When I was trying to adopt this method on other datasets, such as the census_income from UCI (https://archive.ics.uci.edu/ml/machine-learning-databases/adult/), I found it difficult to set the...

Great work! I wonder whether the code for curating census income dataset would be provided. Thanks!

process froze when calling next_batch

7

When I call next_batch, the process froze forever.

I found the following error while loading the mp_metallicity dataset. Exception message: Python argument types in rdkit.Chem.rdMolDescriptors.GetMorganFingerprintAsBitVect(dict, int) did not match C++ signature: GetMorganFingerprintAsBitVect(RDKit::ROMol mol, int radius, unsigned int nBits=2048,...

perovskite data loader issue

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I found the following errors while loading the perovskite dataset. job exception: local variable 'X_shape' referenced before assignment 0%| | 0/16 [01:14

band gap dataset loading issue

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It looks like the splitter passed a float into Chem.MolFromSmiles. The error message is as follows: Exception message: Python argument types in rdkit.Chem.rdmolfiles.CanonicalRankAtoms(NoneType) did not match C++ signature: CanonicalRankAtoms(RDKit::ROMol mol,...

Are oracles trained on normalized x or unnormalized x?

2

Dear authors, Thanks for open sourcing this library. I'm trying to understand if the oracles were trained on normalized or unnormalized x. Thank you for your help. If yes, what...