NoahHenrikKleinschmidt / buildamolLinks
A fragment-based molecular assembly toolkit
☆43Updated last month
Alternatives and similar repositories for buildamol
Users that are interested in buildamol are comparing it to the libraries listed below
Sorting:
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated 2 months ago
- Python-based GUI to collect Feedback of Chemist in Molecules☆53Updated last year
- Code Space of SynLlama☆41Updated 3 weeks ago
- ☆31Updated 2 years ago
- Dynamic pharmacophore modeling of molecular interactions☆38Updated last year
- ☆35Updated last year
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- ☆34Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Mordred port in cpp☆50Updated 10 months ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆45Updated this week
- ☆18Updated last year
- Free Parametrization for Small Molecules☆49Updated 3 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- Implementation of Shape and Electrostatic similarity metric in deepFMPO.☆45Updated 3 years ago
- Python package built on NAMD/OpenMM and OpenMMTools to perform binding free energy calculations using the TIES protocol.☆34Updated 2 years ago
- A tutorials suite for BioSimSpace.☆33Updated 2 months ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆44Updated 3 months ago
- CReM-dock: generation of chemically reasonable molecules guided by molecular docking☆28Updated 2 weeks ago
- Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/☆19Updated 3 years ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- ☆53Updated 8 months ago
- Molecular Library Toolbox☆62Updated this week
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- ☆39Updated 4 months ago
- Open-source tool for synthons-based library design.☆85Updated last year
- Tool to predict water molecules placement and energy in ligand binding sites☆34Updated 3 months ago
- Machine Learning Boosted Docking (HASTEN): Accelerate Structure-based Virtual Screening☆39Updated 2 years ago
- ☆52Updated 3 months ago
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago