from dgllife.utilsimportmol_to_complete_graph,mol_to_bigraph from dgllife.utilsimportatom_type_one_hot from dgllife.utilsimportatom_degree_one_hot from dgllife.utilsimportatom_formal_charge from dgllife.utilsimportatom_num_radical_electrons from dgllife.utilsimportatom_hybridization_one_hot from d...
a = dgllife.utils.load_smiles_from_txt('bace.smi') #Analyze a collection of molecules b = dgllife.utils.analyze_mols(a[:10],num_processes=1,path_to_export='./') #result {'num_atoms': [32, 47, 42, 40, 44], 'num_bonds': [35, 50, 46, 42, 48], 'num_rings': [4, 4...
pip install dgllife pip install dgl 接下来准备数据,将mol转化为dgl所带的图格式 from dgllife.utils import mol_to_complete_graph from dgllife.utils import smiles_to_bigraph, CanonicalAtomFeaturizer, CanonicalBondFeaturizer from dgllife.utils import * mols=[Chem.MolFromSmiles(x) for x in df[...
图卷积神经网络(GCNN)预测分子药物致突变性:DGL&DGL-life - 知乎 (zhihu.com) 1 关于DataLoader中定义collate defcollate(sample):graphs,labels=map(list,zip(*sample))batched_graph=dgl.batch(graphs)# 它将多个单独的图合并为一个大图 以便一次性处理多个图batched_graph.set_n_initializer(dgl.init.zero_...
首先,您需要在您的Python环境中检查是否已经安装了dgllife模块。您可以通过以下命令在命令行或终端中检查: bash pip show dgllife 如果这个命令返回了dgllife的相关信息,那么说明dgllife已经安装在您的环境中。如果没有返回任何信息,那么说明dgllife尚未安装。 如果未安装,通过pip安装dgllife模块: 如果dgllife尚未安...
conda create -n dgllife python=3.6 DGL-LifeSci requires python 3.6+, DGL 0.7.0+ and PyTorch 1.5.0+. Install pytorch Install dgl Additionally, we requireRDKit. The easiest way to install RDKit is pip install rdkit If you need to work on the example of JTVAE, then you needRDKit 2018...
DGL-LifeSci是基于DGL的软件包,可用于具有图神经网络的生命科学中的各种应用程序。 我们提供各种功能,包括但不限于用于图形构造,特征化和评估的方法,模型架构,训练脚本和预训练模型。 有关社区贡献者的列表,请参见。 有关在DGL-LifeSci中实现的工作的完整列表,请参见。 安装 要求 DGL-LifeSci应该致力于 所有...
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There are a lot of graphs in life science such as molecular graphs and biological networks, making it an import area for applying deep learning on graphs. DGL-LifeSci is a DGL-based package for various applications in life science with graph neural networks. We provide various functionalities,...