flamingo

Compute and filter molecular properties. See documentation.

Installation

• Download miniconda for python3: miniconda.
• Install according to: installConda.
• Create a new virtual environment using the following commands:
  • conda create -n flamingo
• Activate the new virtual environment
  • conda activate flamingo

To exit the virtual environment type conda deactivate.

Dependencies installation

• Type in your terminal:

  conda activate flamingo

Using the conda environment the following packages should be installed:

• install RDKit and H5PY:
  • conda install -y -q -c conda-forge h5py rdkit

Package installation

Finally install the package:

• Install flamingo using pip: - pip install nlesc-flamingo

Now you are ready to use flamingo.

Contributing

If you want to contribute to the development of flamingo, have a look at the contribution guidelines.

License

Copyright (c) 2020-2021, Netherlands eScience Center

Licensed under the Apache License, Version 2.0 (the "License"); you may not use this file except in compliance with the License. You may obtain a copy of the License at

http://www.apache.org/licenses/LICENSE-2.0

Unless required by applicable law or agreed to in writing, software distributed under the License is distributed on an "AS IS" BASIS, WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. See the License for the specific language governing permissions and limitations under the License.

Credits

This package was created with Cookiecutter and the NLeSC/python-template.