Public Computational Chemistry Database Project


Create tautomers
September 8, 2017

We provide a tool to automatically create tautomers. You can use it by accessing "create tautomers" in the "Tools" menu bar. Prof. Kitaura gave us valuable advices to prepare for the tool. In addition, he is helping and encouraging us through the PCCDB project. We deeply appreciate those.

A blog article for PCCDB
September 5, 2017

We recently found a (Japanese) blog article to introduce PCCDB, where usages are briefly summarized. We note that the article provides the Google translation service, and so we can read it in English. At the blog site (PC CHEM BSSICS.COM), other various computational tools to use quantum chemistry methods are introduced in an easy-to-understand manner. You can find an article for the PubChemQC project.

Molecular orbital and electrostatic potential
September 5, 2017

Now, we can visualize molecular orbitals and electrostatic potential. Those can be accessed from a "View mol" page for detailed information of an individual molecule.

We will discuss PCCDB in the conference.
September 5, 2017

We will introduce the PCCDB project in the "11th Annual meeting of Japan Society for Molecular Science 2017" in Sendai. The presentations will be held in Japanese. Nakata Maho and Tomomi Shimazaki will be present on 3F07 on 9/17 and 4F06 on 9/18, respectively.

We launched new web services.
August 25, 2017

We provide several web services: "mol synthesis", "cal properties", and "create QC in-files". We also made a minor update for "convert to 2D mol" and "convert to 3D mol". We hope that these tools help your researches and developments.

New tools are provided.
August 8, 2017

We provide a web service for searching molecules from your CSV files, as "search from CSV" in Tools. We hope it will help you to manage and create your own molecular database, although it's simple. In addition, we start several simple services, such as "mol viewer", "view mol from SMILES", and "convert to 2D mol". (We made a minor update for "convert to 3D mol").

Our project web site is launched.
July 18, 2017

The public computational chemistry database (PCCDB) project opens a web cite at". If you have some questions and requests, please contact us. You can find our information here.

A Paper Published
May 7, 2017

Our paper, "PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry", is published in J. Chem. Inf. Model.

To journal site