fragParallel2vecX

New repository of fragTandem2vec, fragmentation and vectorization of small molecules

1. Getting started (tested on Ubuntu 18.04 and Windows 10)

1.1 download Miniconda and create new env

• download miniconda, please see https://conda.io/en/master/miniconda.html
• also see: Building identical conda environments

conda create --name fragParallel2vec python=3.6
conda activate fragParallel2vec

1.2 install fragpara2vec

git clone https://github.com/OnlyBelter/fragParallel2vecX.git
cd fragParallel2vec
pip install .

1.3 install rdkit by conda

# install rdkit and mol2vec
conda install -c rdkit rdkit==2019.03.3.0

2. Using fragpara2vec

TODO