Add links to preprint, gif

LICENSE

@@ -1,4 +1,4 @@
-Copyright 2020 RXN for Chemistry team.
+Copyright 2020 RXN4Chemistry team.
 
 Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
 

README.md

@@ -1,9 +1,11 @@
 # Unsupervised attention-guided atom-mapping
 Enable robust atom mapping on valid reaction SMILES. The atom-mapping information was learned by an ALBERT model trained in an unsupervised fashion on a large dataset of chemical reactions.
 
-This software is accompanied by a [demo](http://rxnmapper.ai/demo.html) and a writeup, all accesible at http://rxnmapper.ai.
+- [PrePrint](http://dx.doi.org/10.26434/chemrxiv.12298559)
+- [Demo](http://rxnmapper.ai/demo.html)
+- [Documentation](https://rxn4chemistry.github.io/rxnmapper/)
 
-[Documentation](https://rxn4chemistry.github.io/rxnmapper/).
+<iframe src="https://ibm.ent.box.com/embed/s/ux4fikraz5if1f93x1jje2w8at0p0k61?sortColumn=date&view=list" width="500" height="400" frameborder="0" allowfullscreen webkitallowfullscreen msallowfullscreen></iframe>
 
 ## Installation
 For all installations, we recommend using `conda` to get the necessary `rdkit` dependency:
@@ -32,14 +34,16 @@ pip install -r requirements.txt
 
 ### Basic usage
 
-```
+```python
 from rxnmapper import RXNMapper
 rxn_mapper = RXNMapper()
 rxns = ['CC(C)S.CN(C)C=O.Fc1cccnc1F.O=C([O-])[O-].[K+].[K+]>>CC(C)Sc1ncccc1F', 'C1COCCO1.CC(C)(C)OC(=O)CONC(=O)NCc1cccc2ccccc12.Cl>>O=C(O)CONC(=O)NCc1cccc2ccccc12']
 results = rxn_mapper.get_attention_guided_atom_maps(rxns)
 ```
+
 The results contain the mapped reactions and confidence scores:
-```
+
+```python
 [{'mapped_rxn': 'CN(C)C=O.F[c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[F:11].O=C([O-])[O-].[CH3:1][CH:2]([CH3:3])[SH:4].[K+].[K+]>>[CH3:1][CH:2]([CH3:3])[S:4][c:5]1[n:6][cH:7][cH:8][cH:9][c:10]1[F:11]',
   'confidence': 0.9565619900376546},
  {'mapped_rxn': 'C1COCCO1.CC(C)(C)[O:3][C:2](=[O:1])[CH2:4][O:5][NH:6][C:7](=[O:8])[NH:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12.Cl>>[O:1]=[C:2]([OH:3])[CH2:4][O:5][NH:6][C:7](=[O:8])[NH:9][CH2:10][c:11]1[cH:12][cH:13][cH:14][c:15]2[cH:16][cH:17][cH:18][cH:19][c:20]12',
@@ -61,3 +65,15 @@ To learn more see the [examples](./examples).
 
 Data can be found at: https://ibm.box.com/v/RXNMapperData
 
+## Citation
+
+```
+@article{Schwaller2020Unsupervised,
+author = "Philippe Schwaller and Benjamin Hoover and Jean-Louis Reymond and Hendrik Strobelt and Teodoro Laino",
+title = "{Unsupervised Attention-Guided Atom-Mapping}",
+year = "2020",
+month = "5",
+url = "https://chemrxiv.org/articles/Unsupervised_Attention-Guided_Atom-Mapping/12298559",
+doi = "10.26434/chemrxiv.12298559.v1"
+}
+```

environment.yml

@@ -4,5 +4,4 @@ channels:
 dependencies:
   - pip>=20.0.0
   - python=3.6
-  - rdkit
-  - pytest
+  - rdkit

setup.py

@@ -10,7 +10,7 @@
 
 setup(
     name='rxnmapper',
-    version='0.1.2',
+    version='0.1.3',
     author='RXNMapper team',
     author_email='[email protected], [email protected]',
     py_modules=['rxnmapper'],