Molecular Reinforcement Learning with Adaptive Intrinsic Reward for Goal-directed Molecular Generation.

POSCAR3D is a 3D visualization tool for POSCAR files, offering realistic atom rendering based on van der Waals radii. Developed for researchers and students, it provides an interactive way to explore molecular structures with ease.

PyMOL snippet library is written in Python for use in RStudio via the R reticulate package and the PyMOL Python API.

🧬 Interactive web application for visualizing and animating molecular structures. Built with React, TypeScript, and modern web technologies for chemistry education and research.

A collection of C++ source code modules for modelling of forward and inverse problems in TEM of sparse atomic structures. See examples of usage at http://arxiv.org/abs/1911.11599 and http://arxiv.org/abs/1911.11598 .

A double-direction Organic Chemistry name-to-structure converter that can identify compound names (common, trade, or IUPAC) and hand-drawn skeletal formulas, then output IB-compliant IUPAC systematic names along with molecular formula, condensed structural formula, SMILES, InChI, 2D structure diagrams, and key molecular properties

pdb-parser is a lightweight Python toolkit for processing NMR Protein Data Bank (PDB) structures and generating distance and torsion-angle constraints for Distance Geometry Problem (DGP) workflows. It extracts backbone and hydrogen atoms from protein chains and builds reordered DDGP/iDDGP instances for protein structure determination.

An offline static web tool for structural biology researchers. Enter a PDB ID to instantly generate direct download links for corresponding structure files and related database pages.

C implementation of interval Branch-and-Prune methods for the 3D interval discretizable distance geometry problem, with applications to molecular structure reconstruction.