Language Breakdown
Lines of code distribution across 21 owned repositories
I-Shaped Developer
I-shapedSpecialist — deep expertise in Python
Collaboration Network
Global Impact visualization
Repos
43
PRs
0
Growth
+18%
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Top Repositories
Absolute solvation free energy calculations with OpenFF and OpenMM
Interactive plotting of data annotated with molecule structures.
Construct molecules from diverse scaffolds and fragments.
A playground for applying graph convolutional networks to molecules.
A management system for optimising and benchmarking molecular force fields against physical property data.
Torch-based internal coordinate geometry optimization
Scripts for fitting force fields using descent
Generate and visualize the ESP at the surface of a molecule
A simple package for storing topological information about a system to simulate.
A GUI for exploring sets of molecules
Open Source Impact
Contributions to external projects
