When we study chemistry, we come across molecules - such small entities that cannot be seen even with a very powerful optical microscope.
A quick and easy visual representation of molecules not only helps in teaching chemistry to schoolchildren and students, but also helps professional chemists find new drugs and plan organic synthesis.
We took all currently known molecules and calculated spatial structures for them.
Now we would like to present you the huge molecular base HugeMDB, which contains about 102 million molecules and about 1.7 billion spatial structures!
You can already search for any molecule in our database and even save the search result in a separate HTML so that, regardless of our database, you can show it to someone else.
We plan to further develop the Huge MDB, adding many convenient features to it.
Your feasible financial support will be used for the following steps:
development of a graphical editor for molecular structures;
development of visualization of the density of electronic distribution;
creating a convenient interface for molecular reactions - having found any molecule, you can find a list of substances with which the chosen molecule reacts or does not react;
support the ability to add physical parameters to each molecule, as if each molecule were a Wikipedia page;
development of a multilingual interface.
Please, support us. In this case, with your permission, we will add your name and country of residence to the list of those who supported the project, and this list will appear on our website.
We would be very thankful for your support!
Benefit for Everyone
We plan to always maintain this database completely free of charge, because knowledge should always be available to everyone!
Our project is designed to assist in teaching and research for:
schoolchildren: for a visual representation of chemical entities;
students: for a quick perception of molecular structures and their properties;
professional chemists who will be able to refer to the database as the Wikipedia of knowledge.
Risks & Challenges
The huge MDB is already operational, so the project has no risks.
You can check all the functionality of the database right now by searching for known molecules.
Other Ways You Can Help
We will be happy to hear any of your advice on the functionality of the HugeMDB, and we hope that only together with you we can make a product that is convenient for everyone and always free of charge.
Key Idea
The Elegant Mathematics algorithms used to develop "Search for Molecules in the HugeMDB" program comprise:
Tensor Decomposition Algorithms and Multivariate Approximation Methods: Detailed in the issued patents US10733092B2, US10733092B2, US10733092B2, and subsequent divisional applications, including the application US17019263;
Molecule Comparison and Recognition Algorithms based on patent application US16695200;
Algorithms for Spectral Recognition of Molecular Structures, which are state of the art and are detailed in patent pending applications filed by Elegant Mathematics LLC.
The number of 3D molecular structures, including all enantiomers, conformers and enantiomeric conformers, already exceeds 1.7 billion!
Using the search tool, you can quickly find the following:
data on the chemical and structural composition of molecules and their conformers and enantiomers, as well as their molecular weight;
visualizations of three-dimensional models of molecules and their conformers and enantiomers;
data on the distances between atoms in molecules, the values of the angles between bonds, and the values of torsion angles;
CID numbers of molecules, conformers, and enantiomers, along with further links to useful information.
Using the search program is completely free and does not require special user registration.
FAQ
Q:I have an idea for the improvement, how to proceed A: We have an e-mail list of developers, you can report bugs or suggest improvements here. Please, have a look at "Improvements" screen.
Coming Soon: This is a special web page to track known bugs and expected improvements in the HugeMDB
If you want to report bug, or suggest improvements, please, do not hesitate to send a e-mail to development at multi-d dot com with the subject "HugeMDB". We will report you regarding to this bug/improvement and if, confirmed, append to this list.
Fixed bugs or completed improvements will be removed from the list, and the author, who has reported first this bug will be notified.
You can also subscribe/unsubscribe to/from the updates in this list sending e-mail to the same e-mail address with a message subscribe/unsubscribe.
Several bugs in the software or firmware of the HugeMDB system that are not directly visible in the Web Interface but known for developers and beta testers are not reported for public and is distributed only by this e-mail subscriptions.
Current list of bugs and improvements:
Main Search Screen of HugeMDB
Bugfix for CID=6360 and similar - it should be no different enantiomers here. Deadline 12/2021.
Bugfix for CID=136030125 and similar - the original database contains "A" records, that produce errors in our database. Deadline 12/2021.
Append DFT calculations. Deadline is not yet assigned.
Append IR from DFT calculations. Deadline is not yet assigned.
Bugfix for 3D structures of symmetric molecules. Deadline Q2/2022.
Remove "Data Types" option after computation of molecular mechanics for all molecules. Deadline Q2/2022.
Append visualisation of molecules with WebGL. Deadline is not yet assigned.
Molecules Visualization Frames
(Optional) Remove the slider and change corresponding logic. Deadline 12/2021.
HugeMDB Supporters
Right now this project is only supported by Elegant Mathematics Ltd (Germany).
We would be very thankful for your support!
About Elegant Mathematics
1992 Incorporation of Elegant Mathematics Inc. in Bothell, USA (reg. nr. 601360776), active as the main supercomputer software supplier for Cray Research Inc.
2006 Relocated to Germany and the EU (as Elegant Mathematics Ltd)
2006 Since 2006 Elegant Mathematics Ltd has previously been involved in several gas detection projects alongside E-Nose (NL) and NXP;
ground penetrating radar Tier 1 development, and CUDA projects:
Nvidia GPU supercomputer solutions consulting
2017 Incorporation of Elegant Mathematics LLC, mainly for ELEGANT NMR® activity
2020 Elegant Mathematics LLC has received 3 US patents for key NMR technologies
2020 Elegant Mathematics combined NMR and chromatography technology allows the simultaneous detection of a large number of chemicals in a mixture whose
respective concentrations are in the nanomolar range, and makes possible a new generation of nuclear magnetic resonance spectrometers with nanoscale
measuring range (Elegant NMR with Elmathron)
Our Contacts
Elegant Mathematics Ltd,
Hanauer Muehle 2,
66564, Ottweiler-Fuerth,
Saarland Germany Tel: +49 (6858) 79 79 858 Email: info at elegant - math dot de
Legal registration numbers:
UK: Cardiff 05975337
DE: HRB 16570
Active and registered since 23 Oct 2006
German tax payer's account number 030/146/00565
EU VAT account number DE 257663693
Customs number (EORI) DE 1753525
Our technical support and information office is always available for you. You can contact us at any time from any point in the world by phone and
receive competitive guidance and consulting on our products and services.
Disclaimer: By providing links to other sites, Multi-D.com, Elegant-NMR.com, Elegant-NMR.de, Elegant Mathematics Ltd, and Elegant Mathematics LLC do not guarantee, approve,
or endorse the information or products available at those sites, nor does a link indicate any association with or endorsement by the linked site of Elegant-NMR.com or
Elegant-NMR.de.
