jensengroup / xyz2mol_tmLinks
xyz2mol for transition metal complexes.
☆18Updated 10 months ago
Alternatives and similar repositories for xyz2mol_tm
Users that are interested in xyz2mol_tm are comparing it to the libraries listed below
Sorting:
- Quick and dirty protonation☆18Updated 3 years ago
- Machine Learning model for molecular micro-pKa prediction☆47Updated last year
- LoQI: Low Energy QM Informed Conformer Generation☆48Updated 2 months ago
- 13th RDKit UGM. 11-13 September in Zurich, Switzerland☆27Updated last year
- Accurate prediction of protein pKa with representation learning☆46Updated 11 months ago
- A package for all physics based/related models☆54Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆55Updated last year
- Materials from the (virtual) 2020 RDKit UGM☆52Updated 5 years ago
- ☆28Updated 2 years ago
- Automated machine learning protocols that start from CSV databases of descriptors or SMILES and produce publication-quality results in Ch…☆50Updated last month
- Open-source tool for synthons-based library design.☆85Updated last year
- ☆31Updated 2 years ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year
- Updated version of Silicos-it's shape-based alignment tool☆46Updated 3 months ago
- ☆44Updated 3 years ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆32Updated 7 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 4 months ago
- Repository for the 2024 OpenFE industry benchmark efforts☆28Updated 3 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- ☆30Updated 3 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆57Updated 2 weeks ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago
- The official repository of Uni-pKa☆91Updated 9 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Solvation Structure and Thermodynamic Mapping☆41Updated 3 weeks ago
- Standalone charge assignment from Espaloma framework.☆46Updated 3 months ago