a computational tool to discover chemical novelty in natural extracts libraries
Version 1.0
There are two ways to work with inventa:
Binder allows to run inventa on the cloud with a Binder instance, which is really convenient but you need to save the parameters and results locally as these instances are shutting down after 15 min of inactivity.
(this may take several minutes to build Jupyter assets … please wait).
data/
direclty in the browser, you’ll find the folder in the left side.results/
as a TAB separated file.inventa.py
parameters inside src/inventa.py
, this can be done as well directly in the browser.First make sure to have anaconda installed.
First clone the repository using git clone in command line. You may need to install the git package (see here):
git clone https://github.com/luigiquiros/inventa.git
Create a new conda environment to avoid clashes:
conda env create -n inventa -f inventa/environment.yml
Then, activate the environment:
conda activate inventa
If you need to update the environment run: [make sure to run the following to keep the depencies versions]
conda env update --file environment.yml
and the submodules
git pull --recurse-submodules
If you have an error, try installing scikit-bio
from conda-forge
before create the environment:
conda install -c conda-forge scikit-bio
Also, is possible to have the following error: ‘Microsoft Visual C++ 14.0 or greater is required (install Microsoft C++ Build Toold from https://visualstudio.microsoft.com/visual-cpp-build-tools/)’. To solve it please make sure you include the installation of the workload Desktop development with C++