Sulstice / dimorphite_dlLinks
Protonate Your SMILES! Mirror of https://git.durrantlab.pitt.edu/jdurrant/dimorphite_dl/
☆12Updated 3 years ago
Alternatives and similar repositories for dimorphite_dl
Users that are interested in dimorphite_dl are comparing it to the libraries listed below
Sorting:
- Adds or removes hydrogen atoms to achieve the appropriate molecular protonation state for a user-specified pH range☆50Updated 3 months ago
- Module containing scripts to perform multiple comparison simultaneously and getting the exact same value as the average pairwise comparis…☆57Updated this week
- Machine Learning model for molecular micro-pKa prediction☆44Updated last year
- Open-source tool for synthons-based library design.☆83Updated 10 months ago
- ☆77Updated 2 years ago
- This is a SnakeMake based workflow for ABFE calculations that can be easily scaled in a high-throughput manner via Slurm for example.☆57Updated 7 months ago
- ☆55Updated last month
- Computational Chemistry Workflows☆56Updated 3 years ago
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated 2 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆40Updated last year
- Thompson Sampling☆78Updated 6 months 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 5 months ago
- BitBIRCH clustering algorithm☆114Updated 3 weeks ago
- ☆35Updated last year
- Open-source tool to generate 3D-ready small molecules for virtual screening☆69Updated last week
- An open library to work with pharmacophores.☆47Updated 2 years ago
- Materials from the 2023 RDKit UGM☆34Updated last year
- python API for rowan☆12Updated this week
- Dynamic pharmacophore modeling of molecular interactions☆36Updated last year
- ☆68Updated 2 years ago
- ☆32Updated last year
- The public versio☆67Updated 2 years ago
- A tool for creating Quantitative Structure Property/Activity Relationship (QSPR/QSAR) models.☆75Updated 3 weeks ago
- A python module for flexible Poisson-Boltzmann based pKa calculations with proton tautomerism☆61Updated last year
- Fast calculation of hydrogen-bond strengths and free energy of hydration of small molecules.☆88Updated 2 weeks ago
- Accurate prediction of protein pKa with representation learning☆45Updated 9 months ago
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Toolkit for open antiviral drug discovery by the ASAP Discovery Consortium☆44Updated last month
- ☆50Updated last month
- A package to identify matched molecular pairs and use them to predict property changes.☆24Updated last year