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2d-qsar_peptides

addatom

analisis_de_datos_sql_dip6177

automaton

AUTOMATON: A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase.

biac.py

Python code to display Bond Indices and Atomic Charges on VMD

bomdtraj

Obtains the large molecular trajectories and energies of BOMD

bondorderxml

buildreaxffinput-dat

Convert XYZMol Format file to ReaxFF DAT Format file and Build config file Lammps

excel_intermedio_cmpc

g16_outputs_analyzer

Set of scripts for sorting gaussian 16 output files

gscheckduplicates

The comparison between two structures is based on the cartesian coords.

gscheckduplicatescharge

The comparison between two structures is based on mulliken atomic charges.

hirshfeldcharge_par

Extract the cartesian coordinates and the value of the Hirshfeld load analysis, and they are displayed in VMD.

ia_apl_nrc9013

El curso tiene una formación teorico-práctica que enseña cómo utilizar técnicas y herramientas de IA en aplicaciones del mundo real.

kick-fukui

A novel program for the search of global minimum structures of atomic clusters and molecules in the gas phase, using as a Coulomb interaction between Fukui functions-based method.

logos

Pictures

mdanalysis

Taller de mdanalysis

msaclusters

Multiple sequence alignment of atomic cluster elements

nicsall

A software to analyze induced magnetic fields, chemical shielding, NICS and related properties.

padel

pcbs_kinetics

renum-residues

Changes the numbering of the residues from PDB

scanz

seppeptides

snippetkick

The SnippetKick algorithm combines local with global search for molecules

taff

Pipeline Software for Topological Analysis of Fukui Function

tallerds_1

Es un taller enfocado a la introducción de Colab-python

tclhisto

TCL list data to histogram

virtual_screening_scripts

visualizacion_de_datos

Curso para Magister en Data Science orientado en la Visualización de Datos