Discover @RMeli Open Source projects

Rocco Meli (@RMeli)

RMeli

Stars
197
Global Rank 124,696 (Top 5 %)
Followers 145
Following 324
Registered over 9 years ago
Most used languages

Jupyter Notebook
31.3 %

Python
31.3 %

C++
12.5 %

Shell
12.5 %

Fortran
6.3 %

Cuda 6.3 %
Location 🇨🇭 Switzerland
Country Total Rank 1,488
Country Ranking

Fortran
4

Cuda 34

Python
412

C++
418

Jupyter Notebook
436

Shell
727

spyrmsd

📐 Symmetry-corrected RMSD in Python

gnina-torch

🔥 PyTorch implementation of GNINA scoring function for molecular docking

Hartree-Fock

Solution of Hartree-Fock equations within Pople's STO-3G basis set

irc

Transfrormation between Cartesian coordinates and redundant internal coordinates

aescore

Learning Protein-Ligand Affinity with Atomic Environment Vectors

gsoc19

☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️

Jupyter Notebook

PDBbind-docking

PDBbind Docking

code-snippets

Code snippets for different tasks and projects

Jupyter Notebook

CubeTools

Small toolbox to manipulate Gaussian Cube files

gninatorch-hf

🤗 Hugging Face space for gnina-torch 🔥

cudapg

CUDA C++ Playground

BertelsmannAI

🤖 Bertelsmann Technology Scholarship - Udacity AI Track 🤖

Jupyter Notebook

densitymatch

Match libmolgrid densities

Jupyter Notebook

generative3d

Scripts to run liGAN

Jupyter Notebook

slurm-scripts

Dump of SLURM scripts

spyrmsdkit

MDAnalysis Kit (MDAKit) for SPyRMSD