smile2dock converts SMILES strings (single molecules or libraries) into 3D structures and common molecular file formats (PDB, PDBQT, MOL2, SDF). It also computes several molecular descriptors with ...
Edited by Omar K. Farha, Northwestern University, Evanston, IL; received September 28, 2023; accepted January 2, 2024 by Editorial Board Member Chad A. Mirkin ...
The covalent organic frameworks (COFs) possessing high crystallinity and capability to capture low-concentration CO2 (400 ppm) from air are still underdeveloped. The challenge lies in simultaneously ...
School of Marine and Environmental Science, Tianjin Marine Environmental Protection and Restoration Technology Engineering Center, Tianjin University of Science and Technology, 13St. 29, TEDA, 300457 ...
Abstract: Molecular property prediction plays a fundamental role in AI-aided drug discovery to identify candidate molecules, which is also essentially a few-shot problem due to lack of labeled data.
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