moleculenet
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deepchem
Moleculenet.ai Datasets And Splits
Hi,here I want to reproduce the performance of ACNN in protein-ligand binding affinity, but I can't find the pre-trained model.How can I obtain the .pth file for ACNN? Thanks for...
Running a string kernel classifier on the clintox dataset, I can obtain an AUROC of 0.96. When I canonicalize the smiles, my AUROC drops to 0.69. This implies that there...
Hi, I wanted to use the splits of the QM7 and QM8 datasets for benchmarking when I noticed a discrepancy between the targets accessible via the load_qm7()/load_qm8() functions and the...
There is a potential error in the QM8 dataset from the original MoleculeNet paper caused by duplicate columns (possibly due to a pandas data processing error). https://github.com/deepchem/deepchem/issues/2747 We are still...
Is it possible to get the CSVs of Moleculenet data splits? I know it is possible to get it through the API, but for some reason dc.molnet.load_muv(splitter='random') takes a long...
Hello, The MoleculeNet documents state that SIDER dataset contains 1427 drugs. But the original SIDER [paper](https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4702794/) said it had 1430 drugs. I cannot find the description for this discrepancy. Can...
Will try to do this over the next week or two. CC @ncfrey
A really nice paper just came out that curates 66 therapeutically relevant datasets: https://arxiv.org/abs/2102.09548. They have documentation and an API up at https://tdcommons.ai/.
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,...
I found the following errors while loading the perovskite dataset. job exception: local variable 'X_shape' referenced before assignment 0%| | 0/16 [01:14