AlvaBuilder is a software tool for de novo molecular design (Mauri, A., Bertola, M. (2023). AlvaBuilder: A Software for De Novo Molecular Design. https://doi.org/10.1021/acs.jcim.3c00610; Mauri, A.,
Category: Science Apps
Finding scientific applications has always been a little hit and miss since there is no “science” category on the iTunes store. To help out I’ve created a database listing applications that I knew about
New features include support for alchemical absolute binding free energies, full trajectory read, write and editing support, search by smiles and smarts, complete units grammar
The 2023 Package has significant new features and enhancements including: New Subpackage for Quantum Computing Literature Search via 40+ Million Articles Fly-through Molecule Animations Custom Hamiltonians in Variational
iChemLabs have just announced the release of the hugely popular ChemDoodle 2D v12. https://ichemlabs.com/news/read?post=cd12_released ChemDoodle 2D v12 presents a new, refreshed interface. We took a
Updates since version 1.5 (Nov 2022) include: – ESMFold protein structure prediction and residue-residue error plot– Add Charge GUI– Dock Prep GUI to repair side
Full details here https://github.com/rdkit/rdkit/releases/tag/Release_2023_03_1 Installation injstructions https://github.com/rdkit/rdkit/blob/master/Docs/Book/Install.md
MolPainter is a novel GUI tool for constructing layered molecular systems represented using PDB files, it can be used to construct multilayer molecular systems. MolPainter
alvaBuilder v1.0.10: alvaDesc v2.0.16: alvaModel v2.0.8: alvaMolecule v2.0.6: alvaRunner v2.0.8:
A new production release of UCSF Chimera (version 1.17) is available: https://www.rbvi.ucsf.edu/chimera/download.html Updating to 1.17 is required to continue to use the following tools: BLAST
Whilst on most occasions chemical searches involve substructure or similarity searches there are occasions when a simple exact match of a compound identifier (or list