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asymmlab_scripts

Set of scripts designed to help the computational chemist workflow in batch opertations.

atroposelective_imidation

Repository for [manuscript in revision]

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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.

firecode

FIRECODE - Filtering Refiner and Embedder for Conformationally Dense Ensembles

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.

ntampellini.github.io

GitHub-hosted personal website.

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.