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cc-spider

一个专用于抓取西西河大佬全部文章的爬虫工具

csi_lstm

Predict protein secondary structure from NMR chemical shifts, using LSTM neural network

graph-convolutional-network-for-esol

This is an implementation and explanation of Graph Neural Networks for predicting water solubility of small organic molecules based on their chemical composition and structural information in PyTorch Geometric

halbachoptimisation

An implementation of a genetic algorithm to optimise the homogeneity of a Halbach array by varying the ring diameters along the length of the Halbach cylinder

ngfp

PyTorch-based Neural Graph Fingerprint for Organic Molecule Representations

nmr_mpnn_pytorch

Neural Message Passing for NMR Chemical Shift Prediction

oppe

predict protein order parameter based on NMR structure ensemble

protein_dl_index

pubchempy

Python wrapper for the PubChem PUG REST API.

water-solubility-prediction-using-gnns

Prediction of water solubility (log solubility in mols per litre) for common organic small molecules using Graph Neural Networks (GNNs)