Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by SimonBoothroyd
A curated list of projects in awesome lists by SimonBoothroyd .
https://github.com/simonboothroyd/smee
Differentiably evaluate energies using SMIRNOFF force fields
Last synced: 02 Nov 2024
https://github.com/simonboothroyd/absolv
Absolute solvation free energy calculations with OpenFF and OpenMM
alchemical free-energy hydration non-equilibrium openff openmm solvation
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/plotmol
Interactive plotting of data annotated with molecule structures.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/constructure
Construct molecules from diverse scaffolds and fragments.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/descent
Optimize classical force field parameters against reference data
Last synced: 02 Nov 2024
https://github.com/simonboothroyd/nonbonded
A management system for optimising and benchmarking molecular force fields against physical property data.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/nagl
A playground for applying graph convolutional networks to molecules.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/tico
Torch-based internal coordinate geometry optimization
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/graffan
Gradient based analysis of force field optimizations.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/openff-evaluator-publication
The scripts, inputs, and results generated for the OpenFF Evaluator publication.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/molesp
Generate and visualize the ESP at the surface of a molecule
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/splore
A GUI for exploring sets of molecules
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/bayesiantesting
A space for testing out projects based on Bayesian methods.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/chemiwrap
A proof of concept refactoring of the OpenFF toolkit registries and wrappers
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/surrogates
Automated surrogate model fitting and evaluation.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/python-template
A robust template for new python projects
Last synced: 25 Oct 2024
https://github.com/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
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/gbatch-cuda-mpi
Testing Google Batch + CUDA + MPI
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/descent-ff
Scripts for fitting force fields using descent
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/plotmol-feedstock
A conda-smithy repository for plotmol.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/smirnoffee-feedstock
A conda-smithy repository for smirnoffee.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/nonbonded-feedstock
A conda-smithy repository for nonbonded.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/smilestoimg
A RESTful API for converting SMILES patterns into SVG images using RDKit.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/molesp-feedstock
A conda-smithy repository for molesp.
Last synced: 25 Oct 2024
https://github.com/simonboothroyd/befit
Bespoke force field parameter fitting
Last synced: 25 Oct 2024