Jourmore's repositories
ablm
Protein language model customized for antibodies
alphafold_non_docker
AlphaFold2 non-docker setup
Antibody-antigen-protein-complex-Benchmark-Dataset
This an expanded benchmark for antibody-antigen protein docking.
CHAPERONg
CHAPERONg: An automated pipeline for GROMACS MD simulations and trajectory analyses
ChemGCN
ChemGCN is a graph convolutional network to predict water solubilities of small molecules.
DBMD
Deep Boosted Molecular Dynamics
Dynamics
Dynamics PyMOL Plugin
jourmore.github.io
Jourmore Personal Homepage
ketcher
Web-based molecule sketcher
lipid17
itp and gro of 246 lipids for Amber forcefield in GROMACS
mutils
Mutation utilities for protein design
nanobert-2
A simple implementation of BERT to imrpove our understanding.
NanoBERTa-ASP
Predicting Nanobody Binding Epitopes Based on a Pretrained RoBERTa-based Model
Open-Catalyst-Dataset
Workflow for creating and analyzing the Open Catalyst Dataset
openmm.py
Open-Sourced: Python script of openmm simulation. For GPU-accelerated molecular dynamics for protein-ligand complex.
PeptideBERT
Transformer Based Language Model for Peptide Property Prediction
PPIRef
Working with protein-protein interactions in 3D
SBILib
a handle for protein modelling and engineering
streamlit-material
The streamlit components based on materialsproject/mp-react-components
TemStaPro
TemStaPro - a program for protein thermostability prediction using sequence representations from a protein language model.
Uni-Dock
Uni-Dock: a GPU-accelerated molecular docking program
vector-quantize-pytorch
Vector (and Scalar) Quantization, in Pytorch