Pinned Repositories
aisem23_project
Dashboard for collaborative project at SCS Spring School 2023
al_custom
multithreaded and custom scoring function support for active learning
bcree.github.io
BenCree.github.io
binder2
BioSimSpaceTutorials
deepfrag
Protein-ligand-openmm-workflow
Workflow for an MD simulation of a protein-ligand complex in water with openmm
protein_ligand_analysis
A workflow for analysing MD simulations of protein-ligand complexes, using MDAanalysis, gromacs & plip
rgroups
BenCree's Repositories
BenCree/Protein-ligand-openmm-workflow
Workflow for an MD simulation of a protein-ligand complex in water with openmm
BenCree/BenCree.github.io
BenCree/deepfrag
BenCree/protein_ligand_analysis
A workflow for analysing MD simulations of protein-ligand complexes, using MDAanalysis, gromacs & plip
BenCree/rgroups
BenCree/aisem23_project
Dashboard for collaborative project at SCS Spring School 2023
BenCree/al_custom
multithreaded and custom scoring function support for active learning
BenCree/bcree.github.io
BenCree/binder2
BenCree/BioSimSpaceTutorials
BenCree/fegrow_al
Integration of FEgrow into an active learning cycle, based on the ModAL library & google research's FEP paper
BenCree/fegrow_al_data
Data and scripts required to generate the plots for 'Active learning driven prioritisation of compounds from on-demand libraries targeting the SARS-CoV-2 main protease'
BenCree/gal
Google active learning
BenCree/membrane_diffusion
BenCree/ml
ml-textbook
BenCree/nagl_torsion
BenCree/ParmEd
Parameter/topology editor and molecular simulator
BenCree/pytorch_chess
chess engine implemented in pytorch
BenCree/rgroup_library_gen
Script that generates a library of Rgroups (with * atom) to be added using rgroups, tries to IUPAC name if it can, else the filename is just the smiles string
BenCree/tensorflow
BenCree/Thesis
Simulation Models for Thermotropic Bent-Core Liquid Crystals
BenCree/website
BenCree/workshops
BenCree/wxguy.github.io
Personal Blog of WxGuy