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Hello! I'd like to ask questions and make a few observations about the output files. I noticed a few inconsistencies with my data, and couldn't find answers anywhere. Hope you can help me out. I am us…
ghost updated
3 years ago
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Hi there,
first, thanks for putting together this great project!
I'm working on a new machine learning algorithm and benchmarking against the tox21 dataset.
Unfortunately I see some inconsistenci…
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In the spec2vec project we compare different spectral similarities to the similarity between respective __molecular fingerprints__ (as a kind of "ground truth").
Those fingerprints are calculated ba…
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Hi,
I am trying to use Crosscheckfingerprints using Picard in HPC system. I am getting an error message as sample1 missing LEFT group sample 2 missing RIGHT group and Non-zero results found. I coul…
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I'm trying to generate molecular fingerprints for many thousands of SMILES ids. Two of the fingerprint (FP3,FP4) functions died on a segmentation fault at different ids. I'll see if I can reproduce …
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If one forgets a collect node the tool runs without warning producing n unaligned files.
This could be intended but I think a warning message should be provided.
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Rdkit is currently not part of the environment.
The former spec2vec code uses ``openbabel`` and ``rdkit``, both of which can be a bit troublesome to import. Furthermore openbabel has a serious lice…
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[edit 28/04] adapted to recent updates.
I now roughly divide our current iomega/spec2vec workflow into different parts which I will work on separately to see how much for each of those parts is alr…
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- DeepChem Version: 2.1.1
- Platform: anaconda
Hi everyone, I'm new to deepchem. t seems a very good package expecially the integration with LIME.
I'm trying to use Graph convolutional models t…
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I was reading the `GraphConvTensorGraph` and related `classes`, and found that it is not from the paper named "Convolutional Networks on Graphs for Learning Molecular Fingerprints" as I originally exp…