title: ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files.
abstract: Digital access to chemical journals resulted in a vast array of molecular information that is now available in the supplementary material files in PDF format. However, extracting this molecular information, generally from a PDF document format is a daunting task. Here we present an approach to harvest 3D molecular data from the supporting information of scientific research articles that are normally available from publisher's resources. In order to demonstrate the feasibility of extracting truly computable molecules from PDF file formats in a fast and efficient manner, we have developed a Java based application, namely ChemEngine. This program recognizes textual patterns from the supplementary data and generates standard molecular structure data (bond matrix, atomic coordinates) that can be subjected to a multitude of computational processes automatically. The methodology has been demonstrated via several case studies on different formats of coordinates data stored in supplementary information files, wherein ChemEngine selectively harvested the atomic coordinates and interpreted them as molecules with high accuracy. The reusability of extracted molecular coordinate data was demonstrated by computing Single Point Energies that were in close agreement with the original computed data provided with the articles. It is envisaged that the methodology will enable large scale conversion of molecular information from supplementary files available in the PDF format into a collection of ready- to- compute molecular data to create an automated workflow for advanced computational processes. Software along with source codes and instructions available at https://sourceforge.net/projects/chemengine/files/?source=navbar.Graphical abstract.
authors.affiliation: Chemical Engineering and Process Development (CEPD), CSIR-National Chemical Laboratory, Pashan Road, Pune, Maharastra 411008 India.
authors.forename: Muthukumarasamy
authors.identifier: 0000-0002-4322-8991
authors.initials: M
authors.lastname: Karthikeyan
authors.affiliation: MIT School of Bioengineering Sciences and Research, ADT (Art, Design and Technology) University, Loni Kalbhor, Pune, Maharashtra 412201 India.
authors.forename: Renu
authors.initials: R
authors.lastname: Vyas
keywords: Chemoinformatics; Data mining; Density functional theory; Organic reaction modeling; Supplementary data; Text mining