WebMar 14, 2024 · 以下是一个示例代码: ```python import pandas as pd from rdkit import Chem from rdkit.Chem import AllChem # 读取表格 df = pd.read_csv('molecules.csv') # 将SMILES字符串转换为RDKit分子对象 mols = [Chem.MolFromSmiles(smiles) for smiles in df['SMILES']] # 生成Morgan指纹 fps = [AllChem.GetMorganFingerprintAsBitVect(mol, 2 ... WebParameters ---------- mol : RDKit Mol Molecule. """ from rdkit.Chem import AllChem rmsd = np.zeros( (mol.GetNumConformers(), mol.GetNumConformers()), dtype=float) for i, …
rdkit/PandasTools.py at master · rdkit/rdkit · GitHub
Webdef MolToQPixmap(mol, size=(300, 300), kekulize=True, wedgeBonds=True, fitImage=False, options=None, **kwargs): """ Generates a drawing of a molecule on a Qt QPixmap """ if not mol: raise ValueError('Null molecule provided') from rdkit.Chem.Draw.qtCanvas import Canvas canvas = Canvas(size) if options is None: options = DrawingOptions() … WebMar 30, 2016 · I have a similar issue with MolFromSmiles returning None and not an RDKit mol object without a warning message using a molecule from the Tox21 dataset (other molecules in the dataset with salts also fail), I tried your trick @greglandrum of turning the sanitisation to false but I still return None: eai middleware jobs in maine
使用rdkit写入分子 - 知乎 - 知乎专栏
WebAug 9, 2014 · import numpy as np from rdkit import Chem from rdkit.Chem import Draw, AllChem, PandasTools, DataStructs mol = Chem.MolFromSmiles ('O=C1N ( [C@@H] (C)C2CC2)CC3=CC (C4=C (C)N=C (NC (C)=O)S4)=CC (S (=O) (C)=O)=C31') bi = {} fp = AllChem.GetMorganFingerprintAsBitVect (mol, radius=3, bitInfo=bi) fp_arr = np.zeros (1,) … WebApr 11, 2024 · For example: the following code: import rdkit from rdkit import Chem from rdkit.Chem import Draw, rdmolfiles mol = … WebApr 11, 2024 · 写入单个分子. 单个分子可以使用 rdkit.Chem 中存在的几个函数转换为文本。. 例如, 对于 SMILES:. >>> m = Chem.MolFromMolFile ('data/chiral.mol') #从mol文件中读 … csoft glassdoor