0.0.7 add ErG (#79)

* fix pretrain address bug

* 0.0.6

* 0.0.7 add ErG

Author: kexinhuang12345

DeepPurpose/CompoundPred.py

@@ -177,7 +177,7 @@ class Property_Prediction:
 	def __init__(self, **config):
 		drug_encoding = config['drug_encoding']
 
-		if drug_encoding == 'Morgan' or drug_encoding=='Pubchem' or drug_encoding=='Daylight' or drug_encoding=='rdkit_2d_normalized' or drug_encoding == 'ESPF':
+		if drug_encoding == 'Morgan' or drug_encoding == 'ErG' or drug_encoding=='Pubchem' or drug_encoding=='Daylight' or drug_encoding=='rdkit_2d_normalized' or drug_encoding == 'ESPF':
 			# Future TODO: support multiple encoding scheme for static input 
 			self.model_drug = MLP(config['input_dim_drug'], config['hidden_dim_drug'], config['mlp_hidden_dims_drug'])
 		elif drug_encoding == 'CNN':

DeepPurpose/DDI.py

@@ -99,7 +99,7 @@ def __init__(self, **config):
 		drug_encoding = config['drug_encoding']
 		target_encoding = config['target_encoding']
 
-		if drug_encoding == 'Morgan' or drug_encoding=='Pubchem' or drug_encoding=='Daylight' or drug_encoding=='rdkit_2d_normalized' or drug_encoding == 'ESPF':
+		if drug_encoding == 'Morgan' or drug_encoding == 'ErG' or drug_encoding=='Pubchem' or drug_encoding=='Daylight' or drug_encoding=='rdkit_2d_normalized' or drug_encoding == 'ESPF':
 			# Future TODO: support multiple encoding scheme for static input 
 			self.model_drug = MLP(config['input_dim_drug'], config['hidden_dim_drug'], config['mlp_hidden_dims_drug'])
 		elif drug_encoding == 'CNN':

README.md

@@ -413,6 +413,7 @@ Currently, we support the following encodings:
 | Daylight | Daylight-type fingerprints | 
 | rdkit_2d_normalized| Normalized Descriptastorus|
 | ESPF | Explainable Substructure Partition Fingerprint |
+| ErG | 2D pharmacophore descriptions for scaffold hopping |
 | CNN | Convolutional Neural Network on SMILES|
 |CNN_RNN| A GRU/LSTM on top of a CNN on SMILES|
 |Transformer| Transformer Encoder on ESPF|

setup.py

@@ -15,7 +15,7 @@ def readme():
     name="DeepPurpose", 
     packages = ['DeepPurpose'],
     package_data={'DeepPurpose': ['ESPF/*']},
-    version="0.0.6",
+    version="0.0.7",
     author="Kexin Huang, Tianfan Fu",
     license="BSD-3-Clause",
     author_email="[email protected]",