Metadata-Version: 2.1
Name: jtnnencoder
Version: 0.1
Summary: An Easy to install version of the jtnn encoder for generation of latent molecule features.
Home-page: https://github.com/LiamWilbraham/jtnnencoder
Author: Liam Wilbraham
Author-email: liam.wilbrahaml@glasgow.ac.uk
License: MIT
Download-URL: https://github.com/LiamWilbraham/jtnnencoder/archive/v_01.tar.gz
Description: # jtnnencoder
        Pip installable version of the Junction Tree Variational Autoencoder https://arxiv.org/abs/1802.04364.
        The original, full repository can be found here: https://github.com/wengong-jin/icml18-jtnn
        
        Intended to be used as a simple interface for generating molecular features for molecules based on JTNN latent vectors.
        
        ## Install
        ```
        $ pip install jtnnencoder
        $ pip install torch
        ```
        
        You will also need rdkit:
        ```
        $ conda install -c rdkit rdkit
        ```
        
        ## Use
        
        ```
        from jtnnencoder import JTNNEmbed
        
        smiles = ['CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2']
        jtnn = JTNNEmbed(smiles)
        features = jtnn.get_features()
        
        ```
        
        `features` is then a numpy ndarray of dimension (n_smiles x n_features).
Keywords: cheminformatics,chemistry
Platform: UNKNOWN
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Description-Content-Type: text/markdown
