Alternatives and similar repositories for confopt_official:

Users that are interested in confopt_official are comparing it to the libraries listed below

• DeepGraphLearning / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆22Updated 3 years ago
• wwang2 / CoarseGrainingVAE
  Geometric super-resolution for molecular geometries
  ☆39Updated 2 years ago
• gncs / graphdg
  Generative model for molecular distance geometry
  ☆38Updated last year
• MinkaiXu / CGCF-ConfGen
  Learning Neural Generative Dynamics for Molecular Conformation Generation (ICLR 2021)
  ☆45Updated 3 years ago
• danielflamshep / xyztransformer
  coming soon
  ☆28Updated last year
• MinkaiXu / ConfVAE-ICML21
  An End-to-End Framework for Molecular Conformation Generation via Bilevel Programming (ICML'21)
  ☆51Updated 3 years ago
• YinanHuang / 3DLinker
  An E(3) Equivariant Variational Autoencoder for Molecular Linker Design
  ☆46Updated 2 years ago
• bjing2016 / scalar-fields
  Equivariant Scalar Fields for Molecular Docking with Fast Fourier Transforms
  ☆28Updated last year
• DirectMolecularConfGen / DMCG
  ☆48Updated 2 years ago
• rxn4chemistry / disconnection_aware_retrosynthesis
  ☆30Updated 2 years ago
• phermosilla / IEConv_proteins
  Intrinsic-Extrinsic Convolution and Pooling for Learning on 3D Protein Structures
  ☆49Updated 3 years ago
• Genentech / ringer
  RINGER: Rapid Conformer Generation for Macrocycles with Sequence-Conditioned Internal Coordinate Diffusion
  ☆16Updated 5 months ago
• RMeli / gnina-torch
  🔥 PyTorch implementation of GNINA scoring function for molecular docking
  ☆59Updated last month
• cieplinski-tobiasz / smina-docking-benchmark
  ☆69Updated 2 years ago
• PointSite / PointSite
  PointSite: a point cloud segmentation tool for identification of protein ligand binding atoms
  ☆53Updated last year
• binghong-ml / MolEvol
  Source code for ICLR 2021 paper: "Molecule Optimization by Explainable Evolution"
  ☆28Updated 3 years ago
• shuyana / DiffusionProteinLigand
  ☆78Updated 11 months ago
• meyresearch / SILVR
  ☆33Updated 8 months ago
• TUM-DAML / synthetic_coordinates
  Synthetic coordinates for GNNs, as proposed in "Directional Message Passing on Molecular Graphs via Synthetic Coordinates" (NeurIPS 2021)
  ☆29Updated last year
• atomistic-machine-learning / cG-SchNet
  cG-SchNet - a conditional generative neural network for 3d molecular structures
  ☆55Updated last year
• valence-labs / mood-experiments
  Molecular Out-Of-Distribution
  ☆36Updated 11 months ago
• compsciencelab / mdCATH
  This repository houses all the scripts and notebooks utilized for generating, analyzing, and validating the mdCATH dataset. Some user ex…
  ☆31Updated 2 months ago
• noegroup / flowm
  Flow-matching for coarse graining of miniproteins.
  ☆16Updated 2 years ago
• jscant / PointVS
  SE(3)-equivariant point cloud networks for virtual screening
  ☆20Updated last year
• divelab / GraphBP
  Official implementation of "Generating 3D Molecules for Target Protein Binding" [ICML2022 Long Presentation]
  ☆106Updated last year
• torchmd / torchmd-protein-thermodynamics
  Tutorials and data necessary to reproduce the results of publication Machine Learning Coarse-Grained Potentials of Protein Thermodynamics
  ☆76Updated this week
• lujiarui / esmdiff
  ☆38Updated 2 months ago
• futianfan / DST
  (differentiable) gradient-based optimization on a chemical graph for de novo molecule design/optimization (ICLR 2022)
  ☆26Updated last year
• nyu-dl / dl4chem-geometry
  ☆62Updated 5 years ago
• Profluent-Internships / MMDiff
  Joint Sequence-Structure Generation of Nucleic Acid and Protein Complexes with SE(3)-Discrete Diffusion
  ☆54Updated 8 months ago