#Xdrawchem windows generator#
#Xdrawchem windows software#
#Xdrawchem windows free#

NMRShiftDB - Free collection, some molecules are in 3D - database.

X-ray structure - Crystallography Open Database - database.

MolEdit - Web server for 2D molecular editor & 3D structure optimization - online.

VEGA ZZ - 2d to 3d - can be found online.

#Xdrawchem windows generator#

Balloon - 2d to 3d structure generator - standalone.

Confab - A command-line application to systematically generate diverse low-energy conformers for molecules - standalone.

Grade - The Grade Server: the Global Phasing restraint dictionary generator - online.

PRODRG2 - Server 2D to 3D (one can find geometry-restraint files) - online.

#Xdrawchem windows software#

TINKER - Molecular modeling software - standalone.

Cyndi - The pre-compiled version of Cyndi (Windows), parameter input file, Tripos force field parameter file and the test set of 329 high-resolution and drug-concerned small molecules determined from X-ray structures in mol2 format - standalone.

XDrawChem - Possible 2D to 3D conversion with BUILD3D - standalone.

Chemaxon - 2D to 3D conversion - commercial or free.

AMBER - Reduce from AmberTools can add hydrogens.

SPORES - Structure PrOtonation and REcognition System - standalone.

ICM - 2D to 3D conversion - commercial demo.

Omega - 2D to 3D conversion - commercial demo.

It can generate via the modules eLBOW (electronic ligand builder and optimization workbench) proper restraint files - standalone

PHENIX - A software suite for the automated determination of macromolecular structures using X-ray crystallography and other methods.

Acpype - A tool based on Python to use Antechamber to generate topologies for chemical compounds and to interface with others python applications like CCPN tools or ARIA - standalone.

LSD - Automatic structure elucidation of small organic molecules from 2D NMR data - standalone.

NEWLEAD - Computer program for the automatic generation of candidate structures - compound searching - standalone.

COSMOS - COSMOS 3D Structure Predictor - online.

RDKit - Cheminformatics and Machine Learning Software.

TANGO - high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules - standalone.

Tautomer - Tautomer generator is a program that generates a set of molecules (tautomers) from a molecular core and number of hydrogen atoms - standalone.

CREST is an utility/driver program for the xtb program (semiempirical quantum mechanical (SQM) method which is called extended tight binding (xTB)) - standalone

CREST - Automated exploration of the low-energy chemical space with fast quantum chemical methods.These ensembles are smaller than those produced by state-of-the-art tools, yet they effectively cover conformational space - standalone - Warning the 3D structure of cmpds in CSD can be significantly different from the one of the same cmpd co-crystallized in the presence of a macromolecular partners. The new tool is benchmarked in several different ways, indicating that it allows the efficient generation of high-quality conformation ensembles.

Following an incremental construction approach, conformations are selected from a systematic enumeration within energetic boundaries. CONFECT - Conformations are generated as well as ranked by means of normalized frequency distributions derived from the Cambridge Structural Database (CSD).