Ecosyste.ms: Awesome
An open API service indexing awesome lists of open source software.
Projects in Awesome Lists by RMeli
A curated list of projects in awesome lists by RMeli .
https://github.com/rmeli/spyrmsd
📐 Symmetry-corrected RMSD in Python
cadd computational-biology computational-chemistry computer-aided-drug-design docking drug-discovery molecular-docking rmsd symmetry
Last synced: 30 Oct 2024
https://github.com/rmeli/gnina-torch
🔥 PyTorch implementation of GNINA scoring function for molecular docking
deep-learning docking drug-discovery gnina pytorch pytorch-ignite scoring-functions
Last synced: 15 Oct 2024
https://github.com/rmeli/hartree-fock
Solution of Hartree-Fock equations within Pople's STO-3G basis set
basis-set computational-chemistry computational-physics hartree-fock quantum-chemistry quantum-mechanics
Last synced: 15 Oct 2024
https://github.com/rmeli/irc
Transfrormation between Cartesian coordinates and redundant internal coordinates
chem chemistry computational-chemistry computational-physics coordinate-transformation coordinates electronic-structure geometry-optimization internal-coordinates internal-redundant-coordinates phys
Last synced: 15 Oct 2024
https://github.com/rmeli/gsoc19
☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️
cheminformatics deep-learning drug-design drug-discovery googlesummerofcode gsoc gsoc-19 gsoc-2019
Last synced: 15 Oct 2024
https://github.com/rmeli/aescore
Learning Protein-Ligand Affinity with Atomic Environment Vectors
Last synced: 15 Oct 2024
https://github.com/rmeli/code-snippets
Code snippets for different tasks and projects
Last synced: 15 Oct 2024
https://github.com/rmeli/cubetools
Small toolbox to manipulate Gaussian Cube files
Last synced: 15 Oct 2024
https://github.com/rmeli/gninatorch-hf
🤗 Hugging Face space for gnina-torch 🔥
3dmol binding-affinity deep-learning gnina huggingface
Last synced: 15 Oct 2024
https://github.com/rmeli/bertelsmannai
🤖 Bertelsmann Technology Scholarship - Udacity AI Track 🤖
Last synced: 15 Oct 2024
https://github.com/rmeli/cavity-flow
Numerical solution of Navier-Stokes equation for 2D cavity flow
Last synced: 15 Oct 2024
https://github.com/rmeli/hpyc
Experiments with Python for HPC and collection of Python benchmarks.
Last synced: 15 Oct 2024
https://github.com/rmeli/pyrmeli
Collection of personal Python scripts, functions and utilities
Last synced: 15 Oct 2024
https://github.com/rmeli/beautifulcode
Snippet of beautiful code I find in the wild
Last synced: 15 Oct 2024
https://github.com/rmeli/hpcpp
Experiments with C++ for HPC and collection of C++ benchmarks.
Last synced: 15 Oct 2024
https://github.com/rmeli/gnina-casf2016
Evaluation of GNINA on CASF-2016 benchmark
Last synced: 15 Oct 2024