Pinned Repositories
absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
constructure
Construct molecules from diverse scaffolds and fragments.
descent
Optimize classical force field parameters against reference data
descent-ff
Scripts for fitting force fields using descent
molesp
Generate and visualize the ESP at the surface of a molecule
nagl
A playground for applying graph convolutional networks to molecules.
nonbonded
A management system for optimising and benchmarking molecular force fields against physical property data.
plotmol
Interactive plotting of data annotated with molecule structures.
smee
Differentiably evaluate energies using SMIRNOFF force fields
tico
Torch-based internal coordinate geometry optimization
SimonBoothroyd's Repositories
SimonBoothroyd/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
SimonBoothroyd/smee
Differentiably evaluate energies using SMIRNOFF force fields
SimonBoothroyd/plotmol
Interactive plotting of data annotated with molecule structures.
SimonBoothroyd/constructure
Construct molecules from diverse scaffolds and fragments.
SimonBoothroyd/descent
Optimize classical force field parameters against reference data
SimonBoothroyd/nagl
A playground for applying graph convolutional networks to molecules.
SimonBoothroyd/nonbonded
A management system for optimising and benchmarking molecular force fields against physical property data.
SimonBoothroyd/tico
Torch-based internal coordinate geometry optimization
SimonBoothroyd/descent-ff
Scripts for fitting force fields using descent
SimonBoothroyd/molesp
Generate and visualize the ESP at the surface of a molecule
SimonBoothroyd/openff-evaluator-publication
The scripts, inputs, and results generated for the OpenFF Evaluator publication.
SimonBoothroyd/gnn-charge-models
SimonBoothroyd/graffan
Gradient based analysis of force field optimizations.
SimonBoothroyd/python-template
A robust template for new python projects
SimonBoothroyd/splore
A GUI for exploring sets of molecules
SimonBoothroyd/bayesiantesting
A space for testing out projects based on Bayesian methods.
SimonBoothroyd/binary-mixture-publication
The scripts, inputs and the results generated as part of the *Improved force field accuracy through training against physical properties of mixed systems* publication
SimonBoothroyd/nonbonded-gui
SimonBoothroyd/pydantic-units
Support for OpenMM units as pydantic fields
SimonBoothroyd/absolv-feedstock
A conda-smithy repository for absolv.
SimonBoothroyd/befit
Bespoke force field parameter fitting
SimonBoothroyd/femto-feedstock
A conda-smithy repository for femto.
SimonBoothroyd/gbatch-cuda-mpi
Testing Google Batch + CUDA + MPI
SimonBoothroyd/griffe-pydantic
Griffe extension for Pydantic.
SimonBoothroyd/smee-feedstock
A conda-smithy repository for smee.