update

model_cards/article.md

@@ -73,17 +73,16 @@ Described in the [original paper](https://pubs.acs.org/doi/10.1021/acs.jcim.1c00
 Model card prototype inspired by [Mitchell et al. (2019)](https://dl.acm.org/doi/abs/10.1145/3287560.3287596?casa_token=XD4eHiE2cRUAAAAA:NL11gMa1hGPOUKTAbtXnbVQBDBbjxwcjGECF_i-WC_3g1aBgU1Hbz_f2b4kI_m1in-w__1ztGeHnwHs)
 
 ## Citation
+If you use this webservice, please cite:
 ```bib
-@article{born2022active,
-	author = {Born, Jannis and Huynh, Tien and Stroobants, Astrid and Cornell, Wendy D. and Manica, Matteo},
-	title = {Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model},
-	journal = {Journal of Chemical Information and Modeling},
-	volume = {62},
-	number = {2},
-	pages = {240-257},
-	year = {2022},
-	doi = {10.1021/acs.jcim.1c00889},
-	note ={PMID: 34905358},
-	URL = {https://doi.org/10.1021/acs.jcim.1c00889}
+@article{cadow2020paccmann,
+  title={PaccMann: a web service for interpretable anticancer compound sensitivity prediction},
+  author={Cadow, Joris and Born, Jannis and Manica, Matteo and Oskooei, Ali and Rodr{\'\i}guez Mart{\'\i}nez, Mar{\'\i}a},
+  journal={Nucleic acids research},
+  volume={48},
+  number={W1},
+  pages={W502--W508},
+  year={2020},
+  publisher={Oxford University Press}
 }
 ```

model_cards/description.md

@@ -1,6 +1,3 @@
-<img align="right" src="https://raw.githubusercontent.com/GT4SD/gt4sd-core/main/docs/_static/gt4sd_logo.png" alt="logo" width="120" >
+<img align="right" src="https://repository-images.githubusercontent.com/219031433/3729c600-fcdc-11e9-9cdf-60c4a2b41700" alt="logo" width="120" >
 
-[PaccMann<sup>GP</sup>](https://github.com/PaccMann/paccmann_gp) is a language-based Variational Autoencoder that is coupled with a GaussianProcess for controlled sampling. For details of the methodology, please see [Born et al., (2022), *Journal of Chemical Information & Modeling*](https://pubs.acs.org/doi/10.1021/acs.jcim.1c00889).
-
-For **examples** and **documentation** of the model parameters, please see below.
-Moreover, we provide a **model card** ([Mitchell et al. (2019)](https://dl.acm.org/doi/abs/10.1145/3287560.3287596?casa_token=XD4eHiE2cRUAAAAA:NL11gMa1hGPOUKTAbtXnbVQBDBbjxwcjGECF_i-WC_3g1aBgU1Hbz_f2b4kI_m1in-w__1ztGeHnwHs)) at the bottom of this page.
+PaccMann is a 

model_cards/examples.csv

@@ -1,3 +0,0 @@
-v0|["qed"]||1.2|100|10|4|8|4|1|0.1|3|4|42
-v0|["qed","sa"]||1.2|100|10|4|8|4|1|0.1|3|4|42
-v0|["affinity"]|MVLSPADKTNVKAAWGKVGAHAGEYGAEALERMFLSFPTT|1.2|100|10|4|8|4|1|0.1|3|4|42

model_cards/molecules.smi

@@ -0,0 +1,5 @@
+CCCC1(F)CC1(C)CC
+CCC(O)C(C)C1(F)CC1
+CCOC1CCCC1(C)CC
+CCCCOC(CCC)CCC
+CCC1(F)C2CCC1(F)C2