descriptastorus
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bp-kelley
Descriptor computation(chemistry) and (optional) storage for machine learning
As Rdkit is now available on PYPI, I made this project pip installable and uploaded it on PYPI myself: https://pypi.org/project/descriptastorus/ If you would like to merge this PR and upload...
remove import for rdkit, add rdkit to requirements, add rdkit to install_requires. This reflects changes in rdkit allowing it to be installed via pip (and all downstream tooling like pipenv,...
When trying to install descriptastorus via pip (through poetry), I see the following error: ```console poetry add git+https://github.com/bp-kelley/descriptastorus ``` ``` PackageInfoError Unable to determine package info for path: /var/folders/1m/281yfqmj42n90_znys0027y00000gp/T/pypoetry-git-descriptastorusw440te64 Fallback...
Would it be possible to tag the current head of the master branch and resume tagging each time a PR/groups of PRs is merged down? There are a number of...
Dear Team, Help me to solve the following error. I used _!pip install git+https://github.com/bp-kelley/descriptastorus_ for installation. Thank you ERROR:root:Unable to make new descriptors, descriptor generator not installed Traceback (most recent...
Importing MakeGenerator from descriptastorus.descriptors.DescriptorGenerator messes up how logging works. Below is an MWE demoing this unwanted behavior. ``` import logging from descriptastorus.descriptors.DescriptorGenerator import MakeGenerator logging.basicConfig(handlers=[logging.FileHandler("temp.log", "a", "utf-8"), logging.StreamHandler()], level=logging.INFO, format="%(asctime)s...
Dear @bp-kelley , Thanks for developing really useful package for chemoinforomatics. I think to_np function should return array. Best, Taka, @iwatobipen
Dear descriptastorus team, Our software project [Chemprop](https://github.com/chemprop/chemprop) relies on descriptastorus (thanks for this great project btw) to compute a couple of descriptors for molecules. Newly installed versions of descriptastorus cause...
Hello, I followed the instructions you provided for setting up the **AdvProp/graph** environment and successfully executed Step 1 'bash ./scripts/train_data.sh' and Step 2 'bash ./scripts/predict.sh'. Below are the details of...
In #22 the following fix was applied to account for scipy changing `gilbrat` to `gibrat`. ```if dist in ['gilbrat', 'gibrat']: # fix change in scikit learn if hasattr(dist, 'gilbrat'): dist...
