Pinned Repositories
3D-Generative-SBDD
💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
Autofinger
This script automatically takes the csv file from schrodinger-maestro and converts it into a table for data analysis and publication
BAR-FEP
BAR and FEP method for free energy calculation
BAT.py
The Binding Affinity Tool (BAT.py) is a fully automated tool for absolute binding free energy calculations on protein-ligand systems, compatible with the AMBER20 and OpenMM 7 simulation packages.
benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
bio_embeddings
Get protein embeddings from protein sequences
DeepFE-PPI
gromacs_cp2k_tutorial
Example systems for Gromacs-CP2K QMMM Interface
vdwp
vdwp method test
bwang-ecnu's Repositories
bwang-ecnu/vdwp
vdwp method test
bwang-ecnu/DeepFE-PPI
bwang-ecnu/alchemical-analysis
An open tool implementing some recommended practices for analyzing alchemical free energy calculations
bwang-ecnu/Autofinger
This script automatically takes the csv file from schrodinger-maestro and converts it into a table for data analysis and publication
bwang-ecnu/BAR-FEP
BAR and FEP method for free energy calculation
bwang-ecnu/benchmarksets
Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards
bwang-ecnu/deepmd-kit
A deep learning package for many-body potential energy representation and molecular dynamics
bwang-ecnu/DeLinker
bwang-ecnu/dftbplus
DFTB+ general package for performing fast atomistic simulations
bwang-ecnu/esm
Evolutionary Scale Modeling (esm): Pretrained language models for proteins
bwang-ecnu/ExCAPE
Code for DNNs in the ExCAPE-Project
bwang-ecnu/fep-benchmark
Benchmark set for relative free energy calculations.
bwang-ecnu/flask-dash
A template repo to rapidly build and deploy web apps for data science projects. Built with Flask and Dash on a PostgreSQL database, complete with a user login.
bwang-ecnu/FreeSolv
Experimental and calculated small molecule hydration free energies
bwang-ecnu/ligdream
Novel molecules from a reference shape!
bwang-ecnu/lysozyme_binding
Aggregator of binding data of small molecules to model binding sites in T4 lysozyme mutants, as popularized by Matthews, Shoichet and others.
bwang-ecnu/MuPIPR
bwang-ecnu/ProtTrans
ProtTrans is providing state of the art pretrained language models for proteins. ProtTrans was trained on thousands of GPUs from Summit and hundreds of Google TPUs using Transformers Models.
bwang-ecnu/pymbar
Python implementation of the multistate Bennett acceptance ratio (MBAR)
bwang-ecnu/Randic_Index
To calculate Randic Index from Smiles Notation in c++ language for cyclic as well as acyclic compounds
bwang-ecnu/RED-function-alchem
bwang-ecnu/reinvent-gdb13
A Recurrent Neural Network implementation that uses SMILES strings to generate molecules from GDB-13
bwang-ecnu/relative-solvation-inputs
bwang-ecnu/SchrodingerWorkflow
Workflows for virtual screening process on Schrodinger software
bwang-ecnu/tape
Tasks Assessing Protein Embeddings (TAPE), a set of five biologically relevant semi-supervised learning tasks spread across different domains of protein biology.
bwang-ecnu/tox21
My copy of the Tox21 dataset
bwang-ecnu/UniRep
UniRep model, usage, and examples.
bwang-ecnu/Zagrab_Index
To calculate Zagreb Index of a molecule from Smiles Notation