diff --git a/bot_services/discord/principal_component_analysis.py b/bot_services/discord/principal_component_analysis.py index 548d6816..7a01d9f0 100644 --- a/bot_services/discord/principal_component_analysis.py +++ b/bot_services/discord/principal_component_analysis.py @@ -19,6 +19,7 @@ from rdkit import Chem from rdkit.Chem import AllChem +from rdkit.Chem import rdFingerprintGenerator from rdkit.Chem.Draw import rdDepictor from rdkit.Chem.Draw import rdMolDraw2D from rdkit.Chem import DataStructs @@ -133,7 +134,9 @@ def mol2fparr(self, mol): ''' arr = np.zeros((0,)) - fp = AllChem.GetMorganFingerprintAsBitVect(mol, self.morgan_radius, nBits=self.bit_representation) + # fp = AllChem.GetMorganFingerprintAsBitVect(mol, self.morgan_radius, nBits=self.bit_representation) + morgan_gen = rdFingerprintGenerator.GetMorganGenerator(radius=self.morgan_radius, fpSize=self.bit_representation) + fp = morgan_gen.GetFingerprint(mol) DataStructs.ConvertToNumpyArray(fp, arr) return arr diff --git a/global_chem_extensions/global_chem_extensions/cheminformatics/applications/decoder_engine.py b/global_chem_extensions/global_chem_extensions/cheminformatics/applications/decoder_engine.py index a63fdc07..7badafc8 100644 --- a/global_chem_extensions/global_chem_extensions/cheminformatics/applications/decoder_engine.py +++ b/global_chem_extensions/global_chem_extensions/cheminformatics/applications/decoder_engine.py @@ -14,6 +14,7 @@ from rdkit.Chem import AllChem from rdkit.Chem import DataStructs from rdkit.Chem import BRICS +from rdkit.Chem import rdFingerprintGenerator from global_chem import GlobalChem @@ -40,11 +41,14 @@ def generate_morgan_fingerprint(smiles): molecule = Chem.MolFromSmiles(smiles) - bit_string = AllChem.GetMorganFingerprintAsBitVect( - molecule, - 2, - nBits=512 - ).ToBitString() + # bit_string = AllChem.GetMorganFingerprintAsBitVect( + # molecule, + # 2, + # nBits=512 + # ).ToBitString() + morgan_gen = rdFingerprintGenerator.GetMorganGenerator(radius=2, fpSize=512) + bit_string = morgan_gen.GetFingerprint(molecule).ToBitString() + return bit_string diff --git a/global_chem_extensions/global_chem_extensions/cheminformatics/applications/node_pca_analysis.py b/global_chem_extensions/global_chem_extensions/cheminformatics/applications/node_pca_analysis.py index 132922ea..f91a61d1 100644 --- a/global_chem_extensions/global_chem_extensions/cheminformatics/applications/node_pca_analysis.py +++ b/global_chem_extensions/global_chem_extensions/cheminformatics/applications/node_pca_analysis.py @@ -22,6 +22,7 @@ from rdkit.Chem.Draw import rdMolDraw2D from rdkit.Chem import DataStructs rdDepictor.SetPreferCoordGen(True) +from rdkit.Chem import rdFingerprintGenerator # Graphing Imports @@ -139,7 +140,9 @@ def mol2fparr(self, mol): ''' arr = np.zeros((0,)) - fp = AllChem.GetMorganFingerprintAsBitVect(mol, self.morgan_radius, nBits=self.bit_representation) + # fp = AllChem.GetMorganFingerprintAsBitVect(mol, self.morgan_radius, nBits=self.bit_representation) + morgan_gen = rdFingerprintGenerator.GetMorganGenerator(radius=self.morgan_radius, fpSize=self.bit_representation) + fp = morgan_gen.GetFingerprint(mol) DataStructs.ConvertToNumpyArray(fp, arr) return arr