Nicolò Tampellini's repositories
TSCoDe
TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding poses precisely in an automated way. It is thought as a tool to explore complex multimolecular conformational space fast and systematically, and yield a series of starting points for higher-level calculations.
MS_Blackjack
Script to predict molecular ion peaks formulas in mass spectrometry by systematically sampling an heuristically defined chemical space. Interfaced with NIST mass spectral library to confront calulated results with empirical spectras. Possible to calculate molecular ion isotopic patterns from chemical formulas.
aimnet2_firecode
Python bindings to use Anstine, Zubatyuk and Isayev's AIMNET2 Neural Network model via an ASE Calculator for FIRECODE.
asymmlab_scripts
Set of scripts designed to help the computational chemist workflow in batch opertations.
enantioselective_S-oxidation
Repository for the computational data for "Enantioselective Synthesis of Modafinil and Analogues Catalyzed by Aspartic Acid-Containing Peptides"
fid-to-wav
Simple tool to convert Agilent, Bruker and Varian FID files to sound.
Atroposelective_Imidation
Repository for [manuscript in revision]
ntampellini.github.io
GitHub-hosted personal website.