Name: Jianmin Wang
Type: User
Company: Yonsei University
Bio: Drug Design , Linux enthusiast , Medicinal_Chemistry_&_ Synthesis , Chemoinformatics , Data Science, Python and C/C++ programmer，Bioinformatics，Deep Learning，AI
Twitter: Jianmin4drugai
Location: **(China)
Blog: https://jianmin2drugai.github.io/
Jianmin Wang's Projects
Structural similarity benchmark
Implementation of the WSDM 2021 paper "Node Similarity Preserving Graph Convolutional Networks"
SIRIUS - metabolomics mass spectrometry framework for molecular formula identification of small molecules
SMARTS: 'regular expressions' for chemical structures
Simulated Molecular Evolution for peptide design
3D diverse conformers generation using rdkit
A neural network for predicting properties of molecules based on their SMILES representation
Original implementation of the paper "SMILES Transformer: Pre-trained Molecular Fingerprint for Low Data Drug Discovery" by Shion Honda et al.
Autonomous characterization of molecular compounds from small datasets without descriptors
Proof of the concept implementation of smiles2vec paper
Proof of the concept implementation of smiles2vec paper
Toxicity Classifier based of molecules based their SMILES representation
Combinatorially combine functional groups with molecular templates
SMILES reading benchmark
A Python module to retrieve and compare SMILE strings of chemical compounds from the free ZINC online database
Snippets for common computer-aided drug design tasks
Extracting biomedical relationships from literature with Snorkel 🏊
Molecular Property Prediction using GP with a SOAP kernel
A primer on software development best practices for computational chemistry
An implementation of Delaney's ESOL method using the RDKit
SpecDis is a handy tool to process the results of quantum-chemical ECD/UV, ORD, or VCD/IR calculations. It supports diverse software packages like ORCA, Gaussian03, Gaussian09, Turbomole (escf, ricc2), NWChem, ADF, DALTON, or Grimme´s sTDA software (simplified TDDFT).
Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.
Simple MS/MS spectrum preprocessing and visualization in Python
SPVec: A Word2vec-inspired feature representation method for Drug-Target Interaction Prediction
Improving protein-protein interactions prediction accuracy using XGBoost feature selection and stacked ensemble classifier
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