This is your work, valued

Lugano, Switzerland

Rocco Meli

Elite
@RMeli

Research Software Engineer @eth-cscs | Core Developer @MDAnalysis | Editor @openjournals

spyrmsd. 📐 Symmetry-corrected RMSD in Python

118

gnina-torch. 🔥 PyTorch implementation of GNINA scoring function for molecular docking

76

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

38

irc. Transfrormation between Cartesian coordinates and redundant internal coordinates

26

aescore. Learning Protein-Ligand Affinity with Atomic Environment Vectors

7

gsoc19. ☀️ CNN Scoring for Flexible Docking - Google Summer of Code 2019 ☀️

5

CubeTools. Small toolbox to manipulate Gaussian Cube files

3

code-snippets. Code snippets for different tasks and projects

3

PDBbind-docking. PDBbind Docking

3

spyrmsdkit. MDAnalysis Kit (MDAKit) for SPyRMSD

2

BertelsmannAI. 🤖 Bertelsmann Technology Scholarship - Udacity AI Track 🤖

2

slurm-scripts. Dump of SLURM scripts

1

cavity-flow. Numerical solution of Navier-Stokes equation for 2D cavity flow

1

applied-dl. A collection of materials for a new course being taught in Spring 2019.

1

generative3d. Scripts to run liGAN

1

densitymatch. Match libmolgrid densities

1

gninatorch-hf. 🤗 Hugging Face space for gnina-torch 🔥

1