Name: Hugo MacDermott-Opeskin
Type: User
Company: ASAP Discovery / @omsf
Bio: Senior Software Scientist @asapdiscovery @choderalab
Twitter: hugomacdermott
Location: Memorial Sloan Kettering Cancer Center
Hugo MacDermott-Opeskin's Projects
Supplementary data for paper on PsaA force-field comparison.
Investigating the dynamics of the PsaBC ABC importer
Open-Source Quantum Chemistry ā an electronic structure package in C++ driven by Python
Plotting and Programming in Python
Python bindings for TNG file format
A conda-smithy repository for pytng.
A conda-smithy repository for pytorch_geometric.
Calculating chemical shifts of Rhodium containing analogues of N-heterocyclic carbenes
RUMENUFF
A set of functions and analysis classes for solvation structure analysis
A conda-smithy repository for solvation_analysis.
Data Management with SQL for Ecologists
A place to submit conda recipes before they become fully fledged conda-forge feedstocks
Basic program to investigate accuracy of fractional to real space conversion code from MDAnalysis
Computer set-ups, shell environments, installation notes, etc.
Standalone C TH library
MD trajectories and analysis scripts for a forthcoming paper.
Fun little toy program to integrate functions using trapezoidal rule in rust
User Guide for MDAnalysis (GSoD Project)